# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110122453
10.11.2023 12:24:53:  >>>>>>>>>>>>>>>>>>>>> read_config >>>>>>>>>>>>>>>>>>>>>
 Use default POT_NS_CUTOFF=    1.0000000000000000E-003
 ########################################
 #######  Config Parameter   ############
 ########################################
 ICST     =            2
 INS      =            1
 KVREL    =            1
 NSRA     =            2
 NSPIN    =            1
 IMIX      =            0
MIXFAC   =             0.050
FCM      =             2.000
QBOUND   =              0.100E-01
 SCFSTEPS =             5
 ########################################
  TESTFLAG=         
 ########################################

 ########################################
  RUNFLAGS         
 ########################################
 
 ########################################
10.11.2023 12:24:53:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:53:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:24:53:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:53:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:53:  >>>>>>>>>>>> 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      30.0             0         0         2
   2-0.707    -0.707      0.00      29.0             0         0         2
   3-0.707      0.00     0.707      29.0             0         0         2
   4  0.00    -0.707     0.707      29.0             0         0         2
   5-0.707      0.00    -0.707      29.0             0         0         2
   6-0.707     0.707      0.00      29.0             0         0         2
   7  0.00    -0.707    -0.707      29.0             0         0         2
   8  0.00     0.707     0.707      29.0             0         0         2
   9 0.707    -0.707      0.00      29.0             0         0         2
  10 0.707      0.00     0.707      29.0             0         0         2
  11  0.00     0.707    -0.707      29.0             0         0         2
  12 0.707      0.00    -0.707      29.0             0         0         2
  13 0.707     0.707      0.00      29.0             0         0         2
 -------------------------------------------
10.11.2023 12:24:53:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:53:  >>>>>>>>>>>>>>>>>>>>> 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
10.11.2023 12:24:53:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:53:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:53:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:53:  >>>>>>>>>>>>>>>>>>>>> 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        -0.50000000000000         0.02511614065458         -0.00000000000000        -0.03940943377778
         2        -0.50000000000000         0.11142754887456         -0.00000000000000        -0.06305509404444
         3        -0.50000000000000         0.19773895709454         -0.00000000000000        -0.03940943377778
         4        -0.49880945069926         0.22285509774912         -0.00194407824413        -0.00000000000000
         5        -0.49374092878446         0.22285509774912         -0.00450544578418        -0.00000000000000
         6        -0.48467867480792         0.22285509774912         -0.00702288811250        -0.00000000000000
         7        -0.47171671285816         0.22285509774912         -0.00946622037564        -0.00000000000000
         8        -0.45499219210482         0.22285509774912         -0.01180927584929        -0.00000000000000
         9        -0.43468233632388         0.22285509774912         -0.01402717043326        -0.00000000000000
        10        -0.41100241477392         0.22285509774912         -0.01609638133724        -0.00000000000000
        11        -0.38420343214537         0.22285509774912         -0.01799497011785        -0.00000000000000
        12        -0.35456946033891         0.22285509774912         -0.01970280952373        -0.00000000000000
        13        -0.32241462472307         0.22285509774912         -0.02120179523750        -0.00000000000000
        14        -0.28807977334532         0.22285509774912         -0.02247603723964        -0.00000000000000
        15        -0.25192886342551         0.22285509774912         -0.02351202803461        -0.00000000000000
        16        -0.21434510310949         0.22285509774912         -0.02429878574268        -0.00000000000000
        17        -0.17572688925754         0.22285509774912         -0.02482797046824        -0.00000000000000
        18        -0.13648358427582         0.22285509774912         -0.02509397268416        -0.00000000000000
        19        -0.09703117673352         0.22285509774912         -0.02509397268416        -0.00000000000000
        20        -0.05778787175180         0.22285509774912         -0.02482797046824        -0.00000000000000
        21        -0.01916965789985         0.22285509774912         -0.02429878574268        -0.00000000000000
        22         0.01841410241616         0.22285509774912         -0.02351202803461        -0.00000000000000
        23         0.05456501233598         0.22285509774912         -0.02247603723964        -0.00000000000000
        24         0.08889986371373         0.22285509774912         -0.02120179523750        -0.00000000000000
        25         0.12105469932956         0.22285509774912         -0.01970280952373        -0.00000000000000
        26         0.15068867113603         0.22285509774912         -0.01799497011785        -0.00000000000000
        27         0.17748765376458         0.22285509774912         -0.01609638133724        -0.00000000000000
        28         0.20116757531454         0.22285509774912         -0.01402717043326        -0.00000000000000
        29         0.22147743109548         0.22285509774912         -0.01180927584929        -0.00000000000000
        30         0.23820195184882         0.22285509774912         -0.00946622037564        -0.00000000000000
        31         0.25116391379857         0.22285509774912         -0.00702288811250        -0.00000000000000
        32         0.26022616777511         0.22285509774912         -0.00450544578418        -0.00000000000000
        33         0.26529468968992         0.22285509774912         -0.00194407824413        -0.00000000000000
        34         0.28428760554772         0.22285509774912         -0.02792665756293        -0.00000000000000
        35         0.34535050884031         0.22285509774912         -0.04448270793805        -0.00000000000000
        36         0.40508624160280         0.22285509774912         -0.02436181571903        -0.00000000000000
        37         0.41849305499066         0.20693687648133         -0.00000000000000         0.02026770880000
        38         0.41849305499066         0.17510043394574         -0.00000000000000         0.02026770880000
        39         0.41849305499066         0.14326399141015         -0.00000000000000         0.02026770880000
        40         0.41849305499066         0.11142754887456         -0.00000000000000         0.02026770880000
        41         0.41849305499066         0.07959110633897         -0.00000000000000         0.02026770880000
        42         0.41849305499066         0.04775466380338         -0.00000000000000         0.02026770880000
        43         0.41849305499066         0.01591822126779         -0.00000000000000         0.02026770880000
10.11.2023 12:24:53:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:24:53:  **********************************************************
10.11.2023 12:24:53:  preconditioning dyson steps
10.11.2023 12:24:53:  **********************************************************
 ###################################
 ###  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...
10.11.2023 12:24:54:  **********************************************************
10.11.2023 12:24:54:   starting intercell preparation..
10.11.2023 12:24:54:  **********************************************************
10.11.2023 12:24:54:  call preconditioning_readcmoms
10.11.2023 12:24:54:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:24:54:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:24:54:  substracting bulk cmoms done
10.11.2023 12:24:54:  **********************************************************
10.11.2023 12:24:54:  done preconditioning
10.11.2023 12:24:54:  **********************************************************
10.11.2023 12:24:54:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:54:  >>>>>>>>>>>>>>>>>>>>> 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      30.0             0         0         2
   2-0.707    -0.707      0.00      29.0             0         0         2
   3-0.707      0.00     0.707      29.0             0         0         2
   4  0.00    -0.707     0.707      29.0             0         0         2
   5-0.707      0.00    -0.707      29.0             0         0         2
   6-0.707     0.707      0.00      29.0             0         0         2
   7  0.00    -0.707    -0.707      29.0             0         0         2
   8  0.00     0.707     0.707      29.0             0         0         2
   9 0.707    -0.707      0.00      29.0             0         0         2
  10 0.707      0.00     0.707      29.0             0         0         2
  11  0.00     0.707    -0.707      29.0             0         0         2
  12 0.707      0.00    -0.707      29.0             0         0         2
  13 0.707     0.707      0.00      29.0             0         0         2
 -------------------------------------------
10.11.2023 12:24:54:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:54:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:24:54:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:54:  >>>>>>>>>>>>>>>>>>>>> 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   2.5000000000000001E-002   3.9783833697783617E-004
           2   2.5000000000000001E-002   3.9783833697783617E-004
           3   2.5000000000000001E-002   3.9783833697783617E-004
           4   2.5000000000000001E-002   3.9783833697783617E-004
           5   2.5000000000000001E-002   3.9783833697783617E-004
           6   2.5000000000000001E-002   3.9783833697783617E-004
           7   2.5000000000000001E-002   3.9783833697783617E-004
           8   2.5000000000000001E-002   3.9783833697783617E-004
           9   2.5000000000000001E-002   3.9783833697783617E-004
          10   2.5000000000000001E-002   3.9783833697783617E-004
          11   2.5000000000000001E-002   3.9783833697783617E-004
          12   2.5000000000000001E-002   3.9783833697783617E-004
          13   2.5000000000000001E-002   3.9783833697783617E-004
10.11.2023 12:24:54:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:54:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:24:54:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:24:54:  ***********************************************************
10.11.2023 12:24:54:  **************  starting selfconsistency ******************
10.11.2023 12:24:54:  ***********************************************************
  Iteration Number            1
10.11.2023 12:24:54:  >>>>>>>>>>>>>>>>>>>>>  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
 #########################################
           Panel division
 #########################################
         panel # |  start n  |     end r   |     panel width 
           0           0   1.0071325449832264E-005
           1          17   1.0071327268803348E-005   1.8189710839172733E-012
           2          34   1.0071330906745516E-005   3.6379421678345465E-012
           3          51   1.0071338182629851E-005   7.2758843356690930E-012
           4          68   1.0071352734398523E-005   1.4551768671338186E-011
           5          85   1.0071381837935865E-005   2.9103537342676372E-011
           6         102   1.0071440045010551E-005   5.8207074685352744E-011
           7         119   1.0071556459159921E-005   1.1641414937070549E-010
           8         136   1.0071789287458663E-005   2.3282829874141098E-010
           9         153   1.0072254944056144E-005   4.6565659748112789E-010
          10         170   1.0073186257251110E-005   9.3131319496564391E-010
          11         187   1.0075048883641038E-005   1.8626263899278997E-009
          12         204   1.0078774136420895E-005   3.7252527798574934E-009
          13         221   1.0086224641980610E-005   7.4505055597149869E-009
          14         238   1.0101125653100042E-005   1.4901011119431668E-008
          15         255   1.0130927675338903E-005   2.9802022238861642E-008
          16         272   1.0190531719816627E-005   5.9604044477723283E-008
          17         289   1.0309739808772073E-005   1.1920808895544657E-007
          18         306   1.0548155986682966E-005   2.3841617791089313E-007
          19         323   1.1024988342504751E-005   4.7683235582178457E-007
          20         340   1.1978653054148322E-005   9.5366471164357084E-007
          21         357   1.3885982477435465E-005   1.9073294232871434E-006
          22         374   1.7700641324009750E-005   3.8146588465742850E-006
          23         391   2.5329959017158317E-005   7.6293176931485667E-006
          24         408   4.0588594403455457E-005   1.5258635386297140E-005
          25         425   7.1105865176049731E-005   3.0517270772594274E-005
          26         442   1.3214040672123828E-004   6.1034541545188547E-005
          27         459   2.5420948981161534E-004   1.2206908309037707E-004
          28         476   4.9834765599236959E-004   2.4413816618075424E-004
          29         493   9.8662398835387796E-004   4.8827633236150838E-004
          30         510   1.9631766530768947E-003   9.7655266472301675E-004
          31         527   3.9162819825229282E-003   1.9531053294460335E-003
          32         544   7.8224926414149944E-003   3.9062106588920661E-003
          33         561   1.5634913959199130E-002   7.8124213177841358E-003
          34         578   3.1259756594767395E-002   1.5624842635568265E-002
          35         595   6.2509441865903931E-002   3.1249685271136536E-002
          36         612  0.12500881240817702        6.2499370542273086E-002
          37         629  0.25000755349272313       0.12499874108454612     
          38         646  0.48176912705104236       0.23176157355831922     
          39         663  0.50000503566181542        1.8235908610773066E-002
          40         680   1.0000000000000000       0.49999496433818458     
          41         697   1.0346947693800521        3.4694769380052115E-002
          42         714   1.0693895387601042        3.4694769380052115E-002
          43         731   1.1040843081401563        3.4694769380052115E-002
          44         748   1.1387790775202085        3.4694769380052115E-002
          45         765   1.1734738469002606        3.4694769380052115E-002
          46         782   1.2081686162803127        3.4694769380052115E-002
          47         799   1.2428633856603648        3.4694769380052115E-002
          48         816   1.2775581550404169        3.4694769380052115E-002
          49         833   1.3122529244204693        3.4694769380052337E-002
          50         850   1.3469476938005214        3.4694769380052115E-002
          51         867   1.3816424631805735        3.4694769380052115E-002
          52         884   1.4163372325606256        3.4694769380052115E-002
          53         901   1.4510320019406777        3.4694769380052115E-002
          54         918   1.4857267713207298        3.4694769380052115E-002
          55         935   1.5204215407007819        3.4694769380052115E-002
          56         952   1.5551163100808341        3.4694769380052115E-002
          57         969   1.5898110794608862        3.4694769380052115E-002
          58         986   1.6245058488409383        3.4694769380052115E-002
          59        1003   1.6592006182209904        3.4694769380052115E-002
          60        1020   1.6938953876010425        3.4694769380052115E-002
          61        1037   1.7285901569810946        3.4694769380052115E-002
          62        1054   1.7632849263611468        3.4694769380052115E-002
          63        1071   1.7979796957411989        3.4694769380052115E-002
          64        1088   1.8326744651212512        3.4694769380052337E-002
          65        1105   1.8673692345013033        3.4694769380052115E-002
          66        1122   1.9020640038813554        3.4694769380052115E-002
          67        1139   1.9367587732614076        3.4694769380052115E-002
          68        1156   1.9714535426414597        3.4694769380052115E-002
          69        1173   2.0061483120215118        3.4694769380052115E-002
          70        1190   2.0408430814015639        3.4694769380052115E-002
          71        1207   2.0755378507816160        3.4694769380052115E-002
          72        1224   2.1102326201616681        3.4694769380052115E-002
          73        1241   2.1449273895417202        3.4694769380052115E-002
          74        1258   2.1796221589217724        3.4694769380052115E-002
          75        1275   2.2143169283018245        3.4694769380052115E-002
          76        1292   2.2490116976818766        3.4694769380052115E-002
          77        1309   2.2837064670619287        3.4694769380052115E-002
          78        1326   2.3184012364419808        3.4694769380052115E-002
          79        1343   2.3530960058220329        3.4694769380052115E-002
          80        1360   2.3877907752020850        3.4694769380052115E-002
          81        1377   2.4119098739415001        2.4119098739415090E-002
          82        1394   2.7850336299642882       0.37312375602278802     
          83        1411   2.9539742483695774       0.16894061840528929     
          84        1428   3.4109556549518341       0.45698140658225661     
 #########################################
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1187.7820899604931     
 Born           1   2.1812815521647832E-002
 Born           2   3.0604075924353969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   127.34908297750141     
 Born           1   4.7179890141613022E-002
 Born           2   1.4535526474526603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8040366264879673     
 Born           1   4.3146155838816945E-002
 Born           2   1.2411304698712854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8036007720799354     
 Born           1   4.3146155839074128E-002
 Born           2   1.2411304697884214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.604351458423682     
 Born           1   4.3146155838805378E-002
 Born           2   1.2411304699423191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8044443057472224     
 Born           1   4.7179890141638099E-002
 Born           2   1.4535526473029872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.604323460058934     
 Born           1   4.3146155839069174E-002
 Born           2   1.2411304697343959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.604351458418213     
 Born           1   4.3146155839077459E-002
 Born           2   1.2411304698106262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.604323050527332     
 Born           1   4.7179890141623895E-002
 Born           2   1.4535526474213827E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8040366264882168     
 Born           1   4.3146155838792770E-002
 Born           2   1.2411304699218014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.604351458421172     
 Born           1   4.3146155839078604E-002
 Born           2   1.2411304695714116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8036007720789531     
 Born           1   4.3146155838814315E-002
 Born           2   1.2411304699471302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8044443057472721     
 Born           1   4.7179890141626935E-002
 Born           2   1.4535526473908770E-004
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1238.5243205477818     
 Born           1   2.1812815521647832E-002
 Born           2   3.0604075924353969E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   127.34908297750141     
 Born           1   4.7179890141613022E-002
 Born           2   1.4535526474526603E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8040366264879673     
 Born           1   4.3146155838816945E-002
 Born           2   1.2411304698712854E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8036007720799354     
 Born           1   4.3146155839074128E-002
 Born           2   1.2411304697884214E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.604351458423682     
 Born           1   4.3146155838805378E-002
 Born           2   1.2411304699423191E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8044443057472224     
 Born           1   4.7179890141638099E-002
 Born           2   1.4535526473029872E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.604323460058934     
 Born           1   4.3146155839069174E-002
 Born           2   1.2411304697343959E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.604351458418213     
 Born           1   4.3146155839077459E-002
 Born           2   1.2411304698106262E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.604323050527332     
 Born           1   4.7179890141623895E-002
 Born           2   1.4535526474213827E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8040366264882168     
 Born           1   4.3146155838792770E-002
 Born           2   1.2411304699218014E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.604351458421172     
 Born           1   4.3146155839078604E-002
 Born           2   1.2411304695714116E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8036007720789531     
 Born           1   4.3146155838814315E-002
 Born           2   1.2411304699471302E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8044443057472721     
 Born           1   4.7179890141626935E-002
 Born           2   1.4535526473908770E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   107.37444186902022     
 Born           1   2.1133842483982087E-002
 Born           2   2.9521003535557454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   120.59464664225754     
 Born           1   4.6741675808691915E-002
 Born           2   1.4382803652735371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7895570415015740     
 Born           1   4.2748502913881839E-002
 Born           2   1.2281161101185191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7891222902539212     
 Born           1   4.2748502914137371E-002
 Born           2   1.2281161099022463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.575404062220949     
 Born           1   4.2748502913877690E-002
 Born           2   1.2281161101160198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7899637788510496     
 Born           1   4.6741675808715216E-002
 Born           2   1.4382803650299643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.575376224475301     
 Born           1   4.2748502914139681E-002
 Born           2   1.2281161099240125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.575404062215487     
 Born           1   4.2748502914133971E-002
 Born           2   1.2281161098345804E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.575375816395960     
 Born           1   4.6741675808705765E-002
 Born           2   1.4382803650457370E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7895570415018263     
 Born           1   4.2748502913899096E-002
 Born           2   1.2281161098381369E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.575404062218452     
 Born           1   4.2748502914120398E-002
 Born           2   1.2281161100052279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7891222902529380     
 Born           1   4.2748502913878099E-002
 Born           2   1.2281161101585148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7899637788511056     
 Born           1   4.6741675808693345E-002
 Born           2   1.4382803651495600E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1216.8928412062960     
 Born           1   2.1133842483982087E-002
 Born           2   2.9521003535557454E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   120.59464664225754     
 Born           1   4.6741675808691915E-002
 Born           2   1.4382803652735371E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7895570415015740     
 Born           1   4.2748502913881839E-002
 Born           2   1.2281161101185191E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7891222902539212     
 Born           1   4.2748502914137371E-002
 Born           2   1.2281161099022463E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.575404062220949     
 Born           1   4.2748502913877690E-002
 Born           2   1.2281161101160198E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7899637788510496     
 Born           1   4.6741675808715216E-002
 Born           2   1.4382803650299643E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.575376224475301     
 Born           1   4.2748502914139681E-002
 Born           2   1.2281161099240125E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.575404062215487     
 Born           1   4.2748502914133971E-002
 Born           2   1.2281161098345804E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.575375816395960     
 Born           1   4.6741675808705765E-002
 Born           2   1.4382803650457370E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7895570415018263     
 Born           1   4.2748502913899096E-002
 Born           2   1.2281161098381369E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.575404062218452     
 Born           1   4.2748502914120398E-002
 Born           2   1.2281161100052279E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7891222902529380     
 Born           1   4.2748502913878099E-002
 Born           2   1.2281161101585148E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7899637788511056     
 Born           1   4.6741675808693345E-002
 Born           2   1.4382803651495600E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   81.632978197328086     
 Born           1   1.9885712003120632E-002
 Born           2   2.7533084622490878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.84292710096442     
 Born           1   4.5824768680558681E-002
 Born           2   1.4064595026350727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7605431189196938     
 Born           1   4.1917454703978563E-002
 Born           2   1.2010456440964530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601105818712419     
 Born           1   4.1917454704218780E-002
 Born           2   1.2010456443818265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.517398546031833     
 Born           1   4.1917454703978729E-002
 Born           2   1.2010456441536959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7609479676794413     
 Born           1   4.5824768680554157E-002
 Born           2   1.4064595025687433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.517371032747777     
 Born           1   4.1917454704216532E-002
 Born           2   1.2010456444619329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.517398546026403     
 Born           1   4.1917454704231791E-002
 Born           2   1.2010456443435880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.517370627436698     
 Born           1   4.5824768680551138E-002
 Born           2   1.4064595025004920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7605431189199479     
 Born           1   4.1917454704001940E-002
 Born           2   1.2010456441305178E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.517398546029352     
 Born           1   4.1917454704239528E-002
 Born           2   1.2010456443856281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601105818702649     
 Born           1   4.1917454703994737E-002
 Born           2   1.2010456442715337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7609479676794937     
 Born           1   4.5824768680550076E-002
 Born           2   1.4064595025123263E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1177.6141093355441     
 Born           1   1.9885712003120632E-002
 Born           2   2.7533084622490878E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.84292710096442     
 Born           1   4.5824768680558681E-002
 Born           2   1.4064595026350727E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7605431189196938     
 Born           1   4.1917454703978563E-002
 Born           2   1.2010456440964530E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7601105818712419     
 Born           1   4.1917454704218780E-002
 Born           2   1.2010456443818265E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.517398546031833     
 Born           1   4.1917454703978729E-002
 Born           2   1.2010456441536959E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7609479676794413     
 Born           1   4.5824768680554157E-002
 Born           2   1.4064595025687433E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.517371032747777     
 Born           1   4.1917454704216532E-002
 Born           2   1.2010456444619329E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.517398546026403     
 Born           1   4.1917454704231791E-002
 Born           2   1.2010456443435880E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.517370627436698     
 Born           1   4.5824768680551138E-002
 Born           2   1.4064595025004920E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7605431189199479     
 Born           1   4.1917454704001940E-002
 Born           2   1.2010456441305178E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.517398546029352     
 Born           1   4.1917454704239528E-002
 Born           2   1.2010456443856281E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7601105818702649     
 Born           1   4.1917454703994737E-002
 Born           2   1.2010456442715337E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7609479676794937     
 Born           1   4.5824768680550076E-002
 Born           2   1.4064595025123263E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   94.215461686131789     
 Born           1   1.9482345431238977E-002
 Born           2   2.6894736627258144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   103.92132774597155     
 Born           1   4.5496743895932903E-002
 Born           2   1.3953856556955614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7464592785993984     
 Born           1   4.1619686252504506E-002
 Born           2   1.1916137271663652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7460277524298133     
 Born           1   4.1619686252742941E-002
 Born           2   1.1916137271614605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.489239884147366     
 Born           1   4.1619686252495743E-002
 Born           2   1.1916137270796987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7468631647718924     
 Born           1   4.5496743895934673E-002
 Born           2   1.3953856556593618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.489212418582955     
 Born           1   4.1619686252738500E-002
 Born           2   1.1916137272335503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.489239884141943     
 Born           1   4.1619686252749866E-002
 Born           2   1.1916137270432388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.489212014477683     
 Born           1   4.5496743895943076E-002
 Born           2   1.3953856555932082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7464592785996471     
 Born           1   4.1619686252514741E-002
 Born           2   1.1916137270606167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.489239884144883     
 Born           1   4.1619686252738639E-002
 Born           2   1.1916137269300236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7460277524288381     
 Born           1   4.1619686252502015E-002
 Born           2   1.1916137269676995E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7468631647719510     
 Born           1   4.5496743895929427E-002
 Born           2   1.3953856557540208E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.3670459928662     
 Born           1   1.9482345431238977E-002
 Born           2   2.6894736627258144E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   103.92132774597155     
 Born           1   4.5496743895932903E-002
 Born           2   1.3953856556955614E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7464592785993984     
 Born           1   4.1619686252504506E-002
 Born           2   1.1916137271663652E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7460277524298133     
 Born           1   4.1619686252742941E-002
 Born           2   1.1916137271614605E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.489239884147366     
 Born           1   4.1619686252495743E-002
 Born           2   1.1916137270796987E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7468631647718924     
 Born           1   4.5496743895934673E-002
 Born           2   1.3953856556593618E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.489212418582955     
 Born           1   4.1619686252738500E-002
 Born           2   1.1916137272335503E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.489239884141943     
 Born           1   4.1619686252749866E-002
 Born           2   1.1916137270432388E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.489212014477683     
 Born           1   4.5496743895943076E-002
 Born           2   1.3953856555932082E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7464592785996471     
 Born           1   4.1619686252514741E-002
 Born           2   1.1916137270606167E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.489239884144883     
 Born           1   4.1619686252738639E-002
 Born           2   1.1916137269300236E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7460277524288381     
 Born           1   4.1619686252502015E-002
 Born           2   1.1916137269676995E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7468631647719510     
 Born           1   4.5496743895929427E-002
 Born           2   1.3953856557540208E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   104.59243010745898     
 Born           1   1.9518809967489774E-002
 Born           2   2.6982711435023655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   105.49318791193821     
 Born           1   4.5558109435502162E-002
 Born           2   1.3988671146785822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7300388205740029     
 Born           1   4.1672844982732028E-002
 Born           2   1.1945086510659659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7296082703008588     
 Born           1   4.1672844982964793E-002
 Born           2   1.1945086511951302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.456403897126336     
 Born           1   4.1672844982720510E-002
 Born           2   1.1945086511232134E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7304414448434207     
 Born           1   4.5558109435507699E-002
 Born           2   1.3988671145249098E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.456376144816987     
 Born           1   4.1672844982973939E-002
 Born           2   1.1945086511253909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.456403897120937     
 Born           1   4.1672844982973883E-002
 Born           2   1.1945086511026874E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.456375741670476     
 Born           1   4.5558109435524796E-002
 Born           2   1.3988671144491815E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7300388205742596     
 Born           1   4.1672844982737864E-002
 Born           2   1.1945086508412505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.456403897123863     
 Born           1   4.1672844983026411E-002
 Born           2   1.1945086506774857E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7296082702998916     
 Born           1   4.1672844982738939E-002
 Born           2   1.1945086510084342E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7304414448434704     
 Born           1   4.5558109435532491E-002
 Born           2   1.3988671144954561E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1162.0475456625377     
 Born           1   1.9518809967489774E-002
 Born           2   2.6982711435023655E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   105.49318791193821     
 Born           1   4.5558109435502162E-002
 Born           2   1.3988671146785822E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7300388205740029     
 Born           1   4.1672844982732028E-002
 Born           2   1.1945086510659659E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7296082703008588     
 Born           1   4.1672844982964793E-002
 Born           2   1.1945086511951302E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.456403897126336     
 Born           1   4.1672844982720510E-002
 Born           2   1.1945086511232134E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7304414448434207     
 Born           1   4.5558109435507699E-002
 Born           2   1.3988671145249098E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.456376144816987     
 Born           1   4.1672844982973939E-002
 Born           2   1.1945086511253909E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.456403897120937     
 Born           1   4.1672844982973883E-002
 Born           2   1.1945086511026874E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.456375741670476     
 Born           1   4.5558109435524796E-002
 Born           2   1.3988671144491815E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7300388205742596     
 Born           1   4.1672844982737864E-002
 Born           2   1.1945086508412505E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.456403897123863     
 Born           1   4.1672844983026411E-002
 Born           2   1.1945086506774857E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7296082702998916     
 Born           1   4.1672844982738939E-002
 Born           2   1.1945086510084342E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7304414448434704     
 Born           1   4.5558109435532491E-002
 Born           2   1.3988671144954561E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   106.93318235927894     
 Born           1   1.9585643228606744E-002
 Born           2   2.7143540431828379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   108.39347231363904     
 Born           1   4.5671278859617179E-002
 Born           2   1.4052287080079873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7008466849186421     
 Born           1   4.1770990602304138E-002
 Born           2   1.1997999455567864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7004178704559152     
 Born           1   4.1770990602557560E-002
 Born           2   1.1997999454730406E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.398028400630805     
 Born           1   4.1770990602297976E-002
 Born           2   1.1997999456270785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7012470659754264     
 Born           1   4.5671278859629988E-002
 Born           2   1.4052287078140317E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.398000139608913     
 Born           1   4.1770990602559809E-002
 Born           2   1.1997999454712505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.398028400625414     
 Born           1   4.1770990602559330E-002
 Born           2   1.1997999455411403E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.397999738165474     
 Born           1   4.5671278859636073E-002
 Born           2   1.4052287078234726E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7008466849189032     
 Born           1   4.1770990602326578E-002
 Born           2   1.1997999452192923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.398028400628352     
 Born           1   4.1770990602518862E-002
 Born           2   1.1997999456531462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7004178704549586     
 Born           1   4.1770990602322720E-002
 Born           2   1.1997999454929665E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7012470659754744     
 Born           1   4.5671278859629766E-002
 Born           2   1.4052287078166373E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1157.9264246671069     
 Born           1   1.9585643228606744E-002
 Born           2   2.7143540431828379E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   108.39347231363904     
 Born           1   4.5671278859617179E-002
 Born           2   1.4052287080079873E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7008466849186421     
 Born           1   4.1770990602304138E-002
 Born           2   1.1997999455567864E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7004178704559152     
 Born           1   4.1770990602557560E-002
 Born           2   1.1997999454730406E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.398028400630805     
 Born           1   4.1770990602297976E-002
 Born           2   1.1997999456270785E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7012470659754264     
 Born           1   4.5671278859629988E-002
 Born           2   1.4052287078140317E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.398000139608913     
 Born           1   4.1770990602559809E-002
 Born           2   1.1997999454712505E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.398028400625414     
 Born           1   4.1770990602559330E-002
 Born           2   1.1997999455411403E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.397999738165474     
 Born           1   4.5671278859636073E-002
 Born           2   1.4052287078234726E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7008466849189032     
 Born           1   4.1770990602326578E-002
 Born           2   1.1997999452192923E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.398028400628352     
 Born           1   4.1770990602518862E-002
 Born           2   1.1997999456531462E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7004178704549586     
 Born           1   4.1770990602322720E-002
 Born           2   1.1997999454929665E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7012470659754744     
 Born           1   4.5671278859629766E-002
 Born           2   1.4052287078166373E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   110.91964707033954     
 Born           1   1.9684788830226802E-002
 Born           2   2.7381436596189483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   112.75155540167910     
 Born           1   4.5841048416317025E-002
 Born           2   1.4146419382333602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6594638926015453     
 Born           1   4.1918467793001846E-002
 Born           2   1.2076327213820571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6590375406849995     
 Born           1   4.1918467793283093E-002
 Born           2   1.2076327209624854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.315275280423640     
 Born           1   4.1918467793003455E-002
 Born           2   1.2076327212956221E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6598610940556213     
 Born           1   4.5841048416331451E-002
 Born           2   1.4146419381208230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.315246300492561     
 Born           1   4.1918467793278055E-002
 Born           2   1.2076327209506888E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.315275280418289     
 Born           1   4.1918467793271637E-002
 Born           2   1.2076327209305238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.315245901460289     
 Born           1   4.5841048416338570E-002
 Born           2   1.4146419381175465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6594638926017984     
 Born           1   4.1918467793005738E-002
 Born           2   1.2076327212988572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.315275280421234     
 Born           1   4.1918467793264899E-002
 Born           2   1.2076327210630645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6590375406840572     
 Born           1   4.1918467793020914E-002
 Born           2   1.2076327213759127E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6598610940556684     
 Born           1   4.5841048416320723E-002
 Born           2   1.4146419382127733E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1152.0802098341442     
 Born           1   1.9684788830226802E-002
 Born           2   2.7381436596189483E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   112.75155540167910     
 Born           1   4.5841048416317025E-002
 Born           2   1.4146419382333602E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6594638926015453     
 Born           1   4.1918467793001846E-002
 Born           2   1.2076327213820571E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6590375406849995     
 Born           1   4.1918467793283093E-002
 Born           2   1.2076327209624854E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.315275280423640     
 Born           1   4.1918467793003455E-002
 Born           2   1.2076327212956221E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6598610940556213     
 Born           1   4.5841048416331451E-002
 Born           2   1.4146419381208230E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.315246300492561     
 Born           1   4.1918467793278055E-002
 Born           2   1.2076327209506888E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.315275280418289     
 Born           1   4.1918467793271637E-002
 Born           2   1.2076327209305238E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.315245901460289     
 Born           1   4.5841048416338570E-002
 Born           2   1.4146419381175465E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6594638926017984     
 Born           1   4.1918467793005738E-002
 Born           2   1.2076327212988572E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.315275280421234     
 Born           1   4.1918467793264899E-002
 Born           2   1.2076327210630645E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6590375406840572     
 Born           1   4.1918467793020914E-002
 Born           2   1.2076327213759127E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6598610940556684     
 Born           1   4.5841048416320723E-002
 Born           2   1.4146419382127733E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   116.81530214900182     
 Born           1   1.9818558997996897E-002
 Born           2   2.7701878425531663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   118.76378475747221     
 Born           1   4.6074375582913586E-002
 Born           2   1.4273568268889568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6067129364363160     
 Born           1   4.2121576721288266E-002
 Born           2   1.2182184709850122E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6062897265915268     
 Born           1   4.2121576721528886E-002
 Born           2   1.2182184711430145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.209789296818343     
 Born           1   4.2121576721285241E-002
 Born           2   1.2182184709120024E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6071060853945500     
 Born           1   4.6074375582927353E-002
 Born           2   1.4273568269641850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.209759404109755     
 Born           1   4.2121576721532869E-002
 Born           2   1.2182184711906523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.209789296813012     
 Born           1   4.2121576721536588E-002
 Born           2   1.2182184710948988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.209759008145539     
 Born           1   4.6074375582944027E-002
 Born           2   1.4273568269550021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6067129364365620     
 Born           1   4.2121576721288558E-002
 Born           2   1.2182184714172986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.209789296815956     
 Born           1   4.2121576721527922E-002
 Born           2   1.2182184711118943E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6062897265906209     
 Born           1   4.2121576721298293E-002
 Born           2   1.2182184711428068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6071060853945891     
 Born           1   4.6074375582925771E-002
 Born           2   1.4273568269018681E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1144.5927312963720     
 Born           1   1.9818558997996897E-002
 Born           2   2.7701878425531663E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   118.76378475747221     
 Born           1   4.6074375582913586E-002
 Born           2   1.4273568268889568E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6067129364363160     
 Born           1   4.2121576721288266E-002
 Born           2   1.2182184709850122E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6062897265915268     
 Born           1   4.2121576721528886E-002
 Born           2   1.2182184711430145E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.209789296818343     
 Born           1   4.2121576721285241E-002
 Born           2   1.2182184709120024E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6071060853945500     
 Born           1   4.6074375582927353E-002
 Born           2   1.4273568269641850E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.209759404109755     
 Born           1   4.2121576721532869E-002
 Born           2   1.2182184711906523E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.209789296813012     
 Born           1   4.2121576721536588E-002
 Born           2   1.2182184710948988E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.209759008145539     
 Born           1   4.6074375582944027E-002
 Born           2   1.4273568269550021E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6067129364365620     
 Born           1   4.2121576721288558E-002
 Born           2   1.2182184714172986E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.209789296815956     
 Born           1   4.2121576721527922E-002
 Born           2   1.2182184711118943E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6062897265906209     
 Born           1   4.2121576721298293E-002
 Born           2   1.2182184711428068E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6071060853945891     
 Born           1   4.6074375582925771E-002
 Born           2   1.4273568269018681E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   124.96159640483845     
 Born           1   1.9988905391726285E-002
 Born           2   2.8110691382320888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   126.70439685173349     
 Born           1   4.6380461272961859E-002
 Born           2   1.4437073860046557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5903639489066590     
 Born           1   4.2388642811629788E-002
 Born           2   1.2318395991783390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5432046474729137     
 Born           1   4.2388642811893175E-002
 Born           2   1.2318395992416304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.188449956263691     
 Born           1   4.2388642811627825E-002
 Born           2   1.2318395991893133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5980860191681447     
 Born           1   4.6380461272948384E-002
 Born           2   1.4437073860535562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.083599739878510     
 Born           1   4.2388642811881219E-002
 Born           2   1.2318395991963124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.188449956254869     
 Born           1   4.2388642811871990E-002
 Born           2   1.2318395993531002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.083599347575179     
 Born           1   4.6380461272942271E-002
 Born           2   1.4437073861411678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5903639489068908     
 Born           1   4.2388642811615938E-002
 Born           2   1.2318395992861263E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.188449956266110     
 Born           1   4.2388642811878374E-002
 Born           2   1.2318395992279884E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5432046474720176     
 Born           1   4.2388642811628574E-002
 Born           2   1.2318395991849204E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5980860191684441     
 Born           1   4.6380461272947836E-002
 Born           2   1.4437073860756503E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1135.5163711107323     
 Born           1   1.9988905391726285E-002
 Born           2   2.8110691382320888E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   126.70439685173349     
 Born           1   4.6380461272961859E-002
 Born           2   1.4437073860046557E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5903639489066590     
 Born           1   4.2388642811629788E-002
 Born           2   1.2318395991783390E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5432046474729137     
 Born           1   4.2388642811893175E-002
 Born           2   1.2318395992416304E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.188449956263691     
 Born           1   4.2388642811627825E-002
 Born           2   1.2318395991893133E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5980860191681447     
 Born           1   4.6380461272948384E-002
 Born           2   1.4437073860535562E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.083599739878510     
 Born           1   4.2388642811881219E-002
 Born           2   1.2318395991963124E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.188449956254869     
 Born           1   4.2388642811871990E-002
 Born           2   1.2318395993531002E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.083599347575179     
 Born           1   4.6380461272942271E-002
 Born           2   1.4437073861411678E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5903639489068908     
 Born           1   4.2388642811615938E-002
 Born           2   1.2318395992861263E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.188449956266110     
 Born           1   4.2388642811878374E-002
 Born           2   1.2318395992279884E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5432046474720176     
 Born           1   4.2388642811628574E-002
 Born           2   1.2318395991849204E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5980860191684441     
 Born           1   4.6380461272947836E-002
 Born           2   1.4437073860756503E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   135.79029806454270     
 Born           1   2.0196030706932471E-002
 Born           2   2.8612163014456327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   136.93654935706732     
 Born           1   4.6770824777481540E-002
 Born           2   1.4641171844135496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6044243403505121     
 Born           1   4.2730079322372432E-002
 Born           2   1.2488540081833358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4709808532500581     
 Born           1   4.2730079322640835E-002
 Born           2   1.2488540080558738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.216645144963129     
 Born           1   4.2730079322379939E-002
 Born           2   1.2488540081390405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6122208173632293     
 Born           1   4.6770824777488701E-002
 Born           2   1.4641171845357451E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.939164227895882     
 Born           1   4.2730079322637733E-002
 Born           2   1.2488540081228813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.216645144954265     
 Born           1   4.2730079322637678E-002
 Born           2   1.2488540080625923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.939163839772020     
 Born           1   4.6770824777487396E-002
 Born           2   1.4641171845439344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6044243403507519     
 Born           1   4.2730079322383777E-002
 Born           2   1.2488540082276602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.216645144965577     
 Born           1   4.2730079322653713E-002
 Born           2   1.2488540081510719E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4709808532491930     
 Born           1   4.2730079322371051E-002
 Born           2   1.2488540081893033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6122208173635313     
 Born           1   4.6770824777514895E-002
 Born           2   1.4641171842981403E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1124.8085726579752     
 Born           1   2.0196030706932471E-002
 Born           2   2.8612163014456327E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   136.93654935706732     
 Born           1   4.6770824777481540E-002
 Born           2   1.4641171844135496E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6044243403505121     
 Born           1   4.2730079322372432E-002
 Born           2   1.2488540081833358E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4709808532500581     
 Born           1   4.2730079322640835E-002
 Born           2   1.2488540080558738E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.216645144963129     
 Born           1   4.2730079322379939E-002
 Born           2   1.2488540081390405E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6122208173632293     
 Born           1   4.6770824777488701E-002
 Born           2   1.4641171845357451E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.939164227895882     
 Born           1   4.2730079322637733E-002
 Born           2   1.2488540081228813E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.216645144954265     
 Born           1   4.2730079322637678E-002
 Born           2   1.2488540080625923E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.939163839772020     
 Born           1   4.6770824777487396E-002
 Born           2   1.4641171845439344E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6044243403507519     
 Born           1   4.2730079322383777E-002
 Born           2   1.2488540082276602E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.216645144965577     
 Born           1   4.2730079322653713E-002
 Born           2   1.2488540081510719E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4709808532491930     
 Born           1   4.2730079322371051E-002
 Born           2   1.2488540081893033E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6122208173635313     
 Born           1   4.6770824777514895E-002
 Born           2   1.4641171842981403E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   149.82961721266565     
 Born           1   2.0435851892039295E-002
 Born           2   2.9205410982978788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   149.91815386854057     
 Born           1   4.7259371691480069E-002
 Born           2   1.4891053967806966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6244281501477458     
 Born           1   4.3158442242047894E-002
 Born           2   1.2697000654216431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3909330987801383     
 Born           1   4.3158442242322487E-002
 Born           2   1.2697000652592752E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.256745181882106     
 Born           1   4.3158442242057671E-002
 Born           2   1.2697000652739826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6323170456672580     
 Born           1   4.7259371691485613E-002
 Born           2   1.4891053968055777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779082177124602     
 Born           1   4.3158442242315471E-002
 Born           2   1.2697000653531202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.256745181873178     
 Born           1   4.3158442242310996E-002
 Born           2   1.2697000652717641E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779081793617800     
 Born           1   4.7259371691460418E-002
 Born           2   1.4891053969960140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6244281501479847     
 Born           1   4.3158442242032101E-002
 Born           2   1.2697000654646716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.256745181884611     
 Born           1   4.3158442242297243E-002
 Born           2   1.2697000652206505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3909330987793078     
 Born           1   4.3158442242055735E-002
 Born           2   1.2697000653003727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6323170456675538     
 Born           1   4.7259371691459454E-002
 Born           2   1.4891053969243742E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.2284551705084     
 Born           1   2.0435851892039295E-002
 Born           2   2.9205410982978788E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   149.91815386854057     
 Born           1   4.7259371691480069E-002
 Born           2   1.4891053967806966E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6244281501477458     
 Born           1   4.3158442242047894E-002
 Born           2   1.2697000654216431E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3909330987801383     
 Born           1   4.3158442242322487E-002
 Born           2   1.2697000652592752E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.256745181882106     
 Born           1   4.3158442242057671E-002
 Born           2   1.2697000652739826E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6323170456672580     
 Born           1   4.7259371691485613E-002
 Born           2   1.4891053968055777E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.779082177124602     
 Born           1   4.3158442242315471E-002
 Born           2   1.2697000653531202E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.256745181873178     
 Born           1   4.3158442242310996E-002
 Born           2   1.2697000652717641E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.779081793617800     
 Born           1   4.7259371691460418E-002
 Born           2   1.4891053969960140E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6244281501479847     
 Born           1   4.3158442242032101E-002
 Born           2   1.2697000654646716E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.256745181884611     
 Born           1   4.3158442242297243E-002
 Born           2   1.2697000652206505E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3909330987793078     
 Born           1   4.3158442242055735E-002
 Born           2   1.2697000653003727E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6323170456675538     
 Born           1   4.7259371691459454E-002
 Born           2   1.4891053969243742E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   167.68895086712411     
 Born           1   2.0695522667787850E-002
 Born           2   2.9877668711760071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   166.18902515581058     
 Born           1   4.7862425092078963E-002
 Born           2   1.5192923600736605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6519832472306080     
 Born           1   4.3688450447370658E-002
 Born           2   1.2949011135346113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3044221704502172     
 Born           1   4.3688450447616184E-002
 Born           2   1.2949011135776297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311968609659139     
 Born           1   4.3688450447367931E-002
 Born           2   1.2949011135546850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6599853778382911     
 Born           1   4.7862425092088642E-002
 Born           2   1.5192923599092315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.606074957961631     
 Born           1   4.3688450447630749E-002
 Born           2   1.2949011136301043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311968609650119     
 Born           1   4.3688450447620854E-002
 Born           2   1.2949011135946086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.606074579426666     
 Born           1   4.7862425092098759E-002
 Born           2   1.5192923598492133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6519832472308549     
 Born           1   4.3688450447345990E-002
 Born           2   1.2949011136149420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.311968609661694     
 Born           1   4.3688450447628951E-002
 Born           2   1.2949011137218522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3044221704494161     
 Born           1   4.3688450447363476E-002
 Born           2   1.2949011135580913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6599853778385949     
 Born           1   4.7862425092091994E-002
 Born           2   1.5192923600551358E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.1737096732747     
 Born           1   2.0695522667787850E-002
 Born           2   2.9877668711760071E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   166.18902515581058     
 Born           1   4.7862425092078963E-002
 Born           2   1.5192923600736605E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6519832472306080     
 Born           1   4.3688450447370658E-002
 Born           2   1.2949011135346113E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3044221704502172     
 Born           1   4.3688450447616184E-002
 Born           2   1.2949011135776297E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.311968609659139     
 Born           1   4.3688450447367931E-002
 Born           2   1.2949011135546850E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6599853778382911     
 Born           1   4.7862425092088642E-002
 Born           2   1.5192923599092315E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.606074957961631     
 Born           1   4.3688450447630749E-002
 Born           2   1.2949011136301043E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.311968609650119     
 Born           1   4.3688450447620854E-002
 Born           2   1.2949011135946086E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.606074579426666     
 Born           1   4.7862425092098759E-002
 Born           2   1.5192923598492133E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6519832472308549     
 Born           1   4.3688450447345990E-002
 Born           2   1.2949011136149420E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.311968609661694     
 Born           1   4.3688450447628951E-002
 Born           2   1.2949011137218522E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3044221704494161     
 Born           1   4.3688450447363476E-002
 Born           2   1.2949011135580913E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6599853778385949     
 Born           1   4.7862425092091994E-002
 Born           2   1.5192923600551358E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   189.99006103442721     
 Born           1   2.0945976627205116E-002
 Born           2   3.0592584720237345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   186.31083236172486     
 Born           1   4.8598661775434863E-002
 Born           2   1.5554025901657356E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6888741895452162     
 Born           1   4.4336918371492971E-002
 Born           2   1.3250677929891162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2127576967187164     
 Born           1   4.4336918371773913E-002
 Born           2   1.3250677930224888E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.385887762712807     
 Born           1   4.4336918371501548E-002
 Born           2   1.3250677929138390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6970135904164136     
 Born           1   4.8598661775429354E-002
 Born           2   1.5554025901098382E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.422761659237842     
 Born           1   4.4336918371765434E-002
 Born           2   1.3250677930854059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.385887762703685     
 Born           1   4.4336918371782302E-002
 Born           2   1.3250677930069966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.422761285951854     
 Born           1   4.8598661775434981E-002
 Born           2   1.5554025902003471E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6888741895454542     
 Born           1   4.4336918371489044E-002
 Born           2   1.3250677931848174E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.385887762715424     
 Born           1   4.4336918371756108E-002
 Born           2   1.3250677933345200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2127576967179658     
 Born           1   4.4336918371491431E-002
 Born           2   1.3250677929692322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6970135904167183     
 Born           1   4.8598661775451399E-002
 Born           2   1.5554025900025873E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.4410375698044     
 Born           1   2.0945976627205116E-002
 Born           2   3.0592584720237345E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   186.31083236172486     
 Born           1   4.8598661775434863E-002
 Born           2   1.5554025901657356E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6888741895452162     
 Born           1   4.4336918371492971E-002
 Born           2   1.3250677929891162E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2127576967187164     
 Born           1   4.4336918371773913E-002
 Born           2   1.3250677930224888E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.385887762712807     
 Born           1   4.4336918371501548E-002
 Born           2   1.3250677929138390E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6970135904164136     
 Born           1   4.8598661775429354E-002
 Born           2   1.5554025901098382E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.422761659237842     
 Born           1   4.4336918371765434E-002
 Born           2   1.3250677930854059E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.385887762703685     
 Born           1   4.4336918371782302E-002
 Born           2   1.3250677930069966E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.422761285951854     
 Born           1   4.8598661775434981E-002
 Born           2   1.5554025902003471E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6888741895454542     
 Born           1   4.4336918371489044E-002
 Born           2   1.3250677931848174E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.385887762715424     
 Born           1   4.4336918371756108E-002
 Born           2   1.3250677933345200E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2127576967179658     
 Born           1   4.4336918371491431E-002
 Born           2   1.3250677929692322E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6970135904167183     
 Born           1   4.8598661775451399E-002
 Born           2   1.5554025900025873E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   217.18683386110584     
 Born           1   2.1130843675309680E-002
 Born           2   3.1271869234317878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   210.70834442610584     
 Born           1   4.9488848082468194E-002
 Born           2   1.5982614612192121E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7370133757809674     
 Born           1   4.5122505766195038E-002
 Born           2   1.3608949559473947E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1170594523350994     
 Born           1   4.5122505766526766E-002
 Born           2   1.3608949556533136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.482331028268000     
 Born           1   4.5122505766209513E-002
 Born           2   1.3608949558078246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7453176720247301     
 Born           1   4.9488848082467826E-002
 Born           2   1.5982614611307331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.231381759391777     
 Born           1   4.5122505766521888E-002
 Born           2   1.3608949556918548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.482331028258727     
 Born           1   4.5122505766526655E-002
 Born           2   1.3608949557489074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.231381391569684     
 Born           1   4.9488848082470012E-002
 Born           2   1.5982614612225279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7370133757812134     
 Born           1   4.5122505766216570E-002
 Born           2   1.3608949558873893E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.482331028270686     
 Born           1   4.5122505766511903E-002
 Born           2   1.3608949557721017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1170594523343915     
 Born           1   4.5122505766201769E-002
 Born           2   1.3608949558686968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7453176720250418     
 Born           1   4.9488848082483064E-002
 Born           2   1.5982614612534607E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1053.9302636915979     
 Born           1   2.1130843675309680E-002
 Born           2   3.1271869234317878E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   210.70834442610584     
 Born           1   4.9488848082468194E-002
 Born           2   1.5982614612192121E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7370133757809674     
 Born           1   4.5122505766195038E-002
 Born           2   1.3608949559473947E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1170594523350994     
 Born           1   4.5122505766526766E-002
 Born           2   1.3608949556533136E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.482331028268000     
 Born           1   4.5122505766209513E-002
 Born           2   1.3608949558078246E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7453176720247301     
 Born           1   4.9488848082467826E-002
 Born           2   1.5982614611307331E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.231381759391777     
 Born           1   4.5122505766521888E-002
 Born           2   1.3608949556918548E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.482331028258727     
 Born           1   4.5122505766526655E-002
 Born           2   1.3608949557489074E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.231381391569684     
 Born           1   4.9488848082470012E-002
 Born           2   1.5982614612225279E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7370133757812134     
 Born           1   4.5122505766216570E-002
 Born           2   1.3608949558873893E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.482331028270686     
 Born           1   4.5122505766511903E-002
 Born           2   1.3608949557721017E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1170594523343915     
 Born           1   4.5122505766201769E-002
 Born           2   1.3608949558686968E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7453176720250418     
 Born           1   4.9488848082483064E-002
 Born           2   1.5982614612534607E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   249.19805602258555     
 Born           1   2.1153793798163959E-002
 Born           2   3.1772265778984839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   239.34443977878632     
 Born           1   5.0555191457847530E-002
 Born           2   1.6487787505543465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7983511590057955     
 Born           1   4.6065118519760834E-002
 Born           2   1.4031474265834270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0249437714038647     
 Born           1   4.6065118520057090E-002
 Born           2   1.4031474266606601E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.605202964806255     
 Born           1   4.6065118519754020E-002
 Born           2   1.4031474266353378E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8068518281898696     
 Born           1   5.0555191457875223E-002
 Born           2   1.6487787505733883E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.053562819014296     
 Born           1   4.6065118520060101E-002
 Born           2   1.4031474266912880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.605202964796810     
 Born           1   4.6065118520061545E-002
 Born           2   1.4031474266702746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.046760458985815     
 Born           1   5.0555191457865738E-002
 Born           2   1.6487787505246930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7983511590060388     
 Born           1   4.6065118519775891E-002
 Born           2   1.4031474267920551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.605202964809045     
 Born           1   4.6065118520075256E-002
 Born           2   1.4031474266472751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0249437713964413     
 Born           1   4.6065118519761111E-002
 Born           2   1.4031474266484103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8068518281901795     
 Born           1   5.0555191457850764E-002
 Born           2   1.6487787503051296E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1020.4406750727381     
 Born           1   2.1153793798163959E-002
 Born           2   3.1772265778984839E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   239.34443977878632     
 Born           1   5.0555191457847530E-002
 Born           2   1.6487787505543465E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7983511590057955     
 Born           1   4.6065118519760834E-002
 Born           2   1.4031474265834270E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0249437714038647     
 Born           1   4.6065118520057090E-002
 Born           2   1.4031474266606601E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.605202964806255     
 Born           1   4.6065118519754020E-002
 Born           2   1.4031474266353378E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8068518281898696     
 Born           1   5.0555191457875223E-002
 Born           2   1.6487787505733883E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.053562819014296     
 Born           1   4.6065118520060101E-002
 Born           2   1.4031474266912880E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.605202964796810     
 Born           1   4.6065118520061545E-002
 Born           2   1.4031474266702746E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.046760458985815     
 Born           1   5.0555191457865738E-002
 Born           2   1.6487787505246930E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7983511590060388     
 Born           1   4.6065118519775891E-002
 Born           2   1.4031474267920551E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.605202964809045     
 Born           1   4.6065118520075256E-002
 Born           2   1.4031474266472751E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0249437713964413     
 Born           1   4.6065118519761111E-002
 Born           2   1.4031474266484103E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8068518281901795     
 Born           1   5.0555191457850764E-002
 Born           2   1.6487787503051296E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   284.83844074346183     
 Born           1   2.0874182166653467E-002
 Born           2   3.1871807973303518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   271.21520177784635     
 Born           1   5.1819999040561539E-002
 Born           2   1.7079073628973343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8747156488917422     
 Born           1   4.7184682238151421E-002
 Born           2   1.4526247496292831E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0911546821343556     
 Born           1   4.7184682238469625E-002
 Born           2   1.4526247496091669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.758163677574322     
 Born           1   4.7184682238141804E-002
 Born           2   1.4526247497347378E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8834480546310770     
 Born           1   5.1819999040576131E-002
 Born           2   1.7079073627598683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.186132199612302     
 Born           1   4.7184682238461832E-002
 Born           2   1.4526247497240375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.758163677564680     
 Born           1   4.7184682238460479E-002
 Born           2   1.4526247497489484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.179108281967263     
 Born           1   5.1819999040566105E-002
 Born           2   1.7079073629015909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8747156488919821     
 Born           1   4.7184682238147257E-002
 Born           2   1.4526247495999720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.758163677577221     
 Born           1   4.7184682238471339E-002
 Born           2   1.4526247496515635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0911546821266551     
 Born           1   4.7184682238142865E-002
 Born           2   1.4526247496575518E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8834480546313976     
 Born           1   5.1819999040570733E-002
 Born           2   1.7079073627867622E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   973.99034793254373     
 Born           1   2.0874182166653467E-002
 Born           2   3.1871807973303518E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   271.21520177784635     
 Born           1   5.1819999040561539E-002
 Born           2   1.7079073628973343E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8747156488917422     
 Born           1   4.7184682238151421E-002
 Born           2   1.4526247496292831E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0911546821343556     
 Born           1   4.7184682238469625E-002
 Born           2   1.4526247496091669E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.758163677574322     
 Born           1   4.7184682238141804E-002
 Born           2   1.4526247497347378E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8834480546310770     
 Born           1   5.1819999040576131E-002
 Born           2   1.7079073627598683E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.186132199612302     
 Born           1   4.7184682238461832E-002
 Born           2   1.4526247497240375E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.758163677564680     
 Born           1   4.7184682238460479E-002
 Born           2   1.4526247497489484E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.179108281967263     
 Born           1   5.1819999040566105E-002
 Born           2   1.7079073629015909E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8747156488919821     
 Born           1   4.7184682238147257E-002
 Born           2   1.4526247495999720E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.758163677577221     
 Born           1   4.7184682238471339E-002
 Born           2   1.4526247496515635E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0911546821266551     
 Born           1   4.7184682238142865E-002
 Born           2   1.4526247496575518E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8834480546313976     
 Born           1   5.1819999040570733E-002
 Born           2   1.7079073627867622E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   321.33259942391874     
 Born           1   2.0132857716554993E-002
 Born           2   3.1300048227322338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   303.91415307169518     
 Born           1   5.3303148940350910E-002
 Born           2   1.7765580692343850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9675368510319267     
 Born           1   4.8498843807421199E-002
 Born           2   1.5100887471018710E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1716310887032977     
 Born           1   4.8498843807735253E-002
 Born           2   1.5100887472580904E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.944076661962940     
 Born           1   4.8498843807414579E-002
 Born           2   1.5100887470872871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9765398413284831     
 Born           1   5.3303148940347864E-002
 Born           2   1.7765580693517906E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.347255467348484     
 Born           1   4.8498843807744128E-002
 Born           2   1.5100887470878173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.944076661953059     
 Born           1   4.8498843807719044E-002
 Born           2   1.5100887472745817E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.339974281985942     
 Born           1   5.3303148940348676E-002
 Born           2   1.7765580694534440E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9675368510321665     
 Born           1   4.8498843807431885E-002
 Born           2   1.5100887471595942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.944076661965973     
 Born           1   4.8498843807764626E-002
 Born           2   1.5100887469360244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1716310886952659     
 Born           1   4.8498843807408813E-002
 Born           2   1.5100887472044422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9765398413288038     
 Born           1   5.3303148940339704E-002
 Born           2   1.7765580695335595E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   911.36711197865532     
 Born           1   2.0132857716554993E-002
 Born           2   3.1300048227322338E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.91415307169518     
 Born           1   5.3303148940350910E-002
 Born           2   1.7765580692343850E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9675368510319267     
 Born           1   4.8498843807421199E-002
 Born           2   1.5100887471018710E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1716310887032977     
 Born           1   4.8498843807735253E-002
 Born           2   1.5100887472580904E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.944076661962940     
 Born           1   4.8498843807414579E-002
 Born           2   1.5100887470872871E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9765398413284831     
 Born           1   5.3303148940347864E-002
 Born           2   1.7765580693517906E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.347255467348484     
 Born           1   4.8498843807744128E-002
 Born           2   1.5100887470878173E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.944076661953059     
 Born           1   4.8498843807719044E-002
 Born           2   1.5100887472745817E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.339974281985942     
 Born           1   5.3303148940348676E-002
 Born           2   1.7765580694534440E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9675368510321665     
 Born           1   4.8498843807431885E-002
 Born           2   1.5100887471595942E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.944076661965973     
 Born           1   4.8498843807764626E-002
 Born           2   1.5100887469360244E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1716310886952659     
 Born           1   4.8498843807408813E-002
 Born           2   1.5100887472044422E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9765398413288038     
 Born           1   5.3303148940339704E-002
 Born           2   1.7765580695335595E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   354.49876988752493     
 Born           1   1.8826985609561104E-002
 Born           2   2.9848541101360299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   333.80652840035566     
 Born           1   5.5017637971732182E-002
 Born           2   1.8554408078983549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0773905337679306     
 Born           1   5.0018940149849117E-002
 Born           2   1.5774009614263716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2668723282177989     
 Born           1   5.0018940150205984E-002
 Born           2   1.5774009617914632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.164095766893842     
 Born           1   5.0018940149864750E-002
 Born           2   1.5774009614078071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0867052690873367     
 Born           1   5.5017637971739905E-002
 Born           2   1.8554408079953809E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.537932918269206     
 Born           1   5.0018940150213458E-002
 Born           2   1.5774009617998871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.164095766883694     
 Born           1   5.0018940150187478E-002
 Born           2   1.5774009618191819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.530356416439909     
 Born           1   5.5017637971725319E-002
 Born           2   1.8554408080338449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0773905337681793     
 Born           1   5.0018940149845592E-002
 Born           2   1.5774009612558329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.164095766896997     
 Born           1   5.0018940150208378E-002
 Born           2   1.5774009617066075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2668723282093994     
 Born           1   5.0018940149832720E-002
 Born           2   1.5774009612270684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0867052690876600     
 Born           1   5.5017637971730989E-002
 Born           2   1.8554408078754554E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   833.07893278179313     
 Born           1   1.8826985609561104E-002
 Born           2   2.9848541101360299E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   333.80652840035566     
 Born           1   5.5017637971732182E-002
 Born           2   1.8554408078983549E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0773905337679306     
 Born           1   5.0018940149849117E-002
 Born           2   1.5774009614263716E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2668723282177989     
 Born           1   5.0018940150205984E-002
 Born           2   1.5774009617914632E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.164095766893842     
 Born           1   5.0018940149864750E-002
 Born           2   1.5774009614078071E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0867052690873367     
 Born           1   5.5017637971739905E-002
 Born           2   1.8554408079953809E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.537932918269206     
 Born           1   5.0018940150213458E-002
 Born           2   1.5774009617998871E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.164095766883694     
 Born           1   5.0018940150187478E-002
 Born           2   1.5774009618191819E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.530356416439909     
 Born           1   5.5017637971725319E-002
 Born           2   1.8554408080338449E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0773905337681793     
 Born           1   5.0018940149845592E-002
 Born           2   1.5774009612558329E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.164095766896997     
 Born           1   5.0018940150208378E-002
 Born           2   1.5774009617066075E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2668723282093994     
 Born           1   5.0018940149832720E-002
 Born           2   1.5774009612270684E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0867052690876600     
 Born           1   5.5017637971730989E-002
 Born           2   1.8554408078754554E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   380.40302453556217     
 Born           1   1.7001852008005393E-002
 Born           2   2.7523571145343026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   357.45630213843009     
 Born           1   5.6962245163113788E-002
 Born           2   1.9447923063626316E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2032836697870737     
 Born           1   5.1743375255601409E-002
 Born           2   1.6592777111926139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3760181555669240     
 Born           1   5.1743375255988031E-002
 Born           2   1.6592777113792528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.416234803916803     
 Born           1   5.1743375255590487E-002
 Born           2   1.6592777111629304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2129511770379739     
 Born           1   5.6962245163108813E-002
 Born           2   1.9447923063655871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.756444541021551     
 Born           1   5.1743375255989890E-002
 Born           2   1.6592777113943040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.416234803906363     
 Born           1   5.1743375255997356E-002
 Born           2   1.6592777114102770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.748534337800109     
 Born           1   5.6962245163102145E-002
 Born           2   1.9447923063636209E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2032836697873339     
 Born           1   5.1743375255605968E-002
 Born           2   1.6592777110807050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.416234803920137     
 Born           1   5.1743375255976526E-002
 Born           2   1.6592777115775621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3760181555581079     
 Born           1   5.1743375255609569E-002
 Born           2   1.6592777112043683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2129511770383052     
 Born           1   5.6962245163108487E-002
 Born           2   1.9447923063566555E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   745.71016818430962     
 Born           1   1.7001852008005393E-002
 Born           2   2.7523571145343026E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   357.45630213843009     
 Born           1   5.6962245163113788E-002
 Born           2   1.9447923063626316E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2032836697870737     
 Born           1   5.1743375255601409E-002
 Born           2   1.6592777111926139E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3760181555669240     
 Born           1   5.1743375255988031E-002
 Born           2   1.6592777113792528E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.416234803916803     
 Born           1   5.1743375255590487E-002
 Born           2   1.6592777111629304E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2129511770379739     
 Born           1   5.6962245163108813E-002
 Born           2   1.9447923063655871E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.756444541021551     
 Born           1   5.1743375255989890E-002
 Born           2   1.6592777113943040E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.416234803906363     
 Born           1   5.1743375255997356E-002
 Born           2   1.6592777114102770E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.748534337800109     
 Born           1   5.6962245163102145E-002
 Born           2   1.9447923063636209E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2032836697873339     
 Born           1   5.1743375255605968E-002
 Born           2   1.6592777110807050E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.416234803920137     
 Born           1   5.1743375255976526E-002
 Born           2   1.6592777115775621E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3760181555581079     
 Born           1   5.1743375255609569E-002
 Born           2   1.6592777112043683E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2129511770383052     
 Born           1   5.6962245163108487E-002
 Born           2   1.9447923063566555E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   397.36583721914747     
 Born           1   1.4866125352333727E-002
 Born           2   2.4595917180722752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   373.38955088465821     
 Born           1   5.9110397051984773E-002
 Born           2   2.0439473416938511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3416219827949556     
 Born           1   5.3647596161582760E-002
 Born           2   1.7502257743007838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4959538926023574     
 Born           1   5.3647596161976938E-002
 Born           2   1.7502257747888716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.693300699551465     
 Born           1   5.3647596161574135E-002
 Born           2   1.7502257742735004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3516787682933415     
 Born           1   5.9110397051986882E-002
 Born           2   2.0439473416298970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.996559280161518     
 Born           1   5.3647596161979415E-002
 Born           2   1.7502257747833893E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.693300699540680     
 Born           1   5.3647596161968306E-002
 Born           2   1.7502257747488057E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.988280347202220     
 Born           1   5.9110397051982892E-002
 Born           2   2.0439473416667217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3416219827952149     
 Born           1   5.3647596161588457E-002
 Born           2   1.7502257742049262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.693300699554966     
 Born           1   5.3647596161972476E-002
 Born           2   1.7502257747762422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4959538925930893     
 Born           1   5.3647596161591593E-002
 Born           2   1.7502257742652822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3516787682936862     
 Born           1   5.9110397051985210E-002
 Born           2   2.0439473415849381E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   660.64751534614618     
 Born           1   1.4866125352333727E-002
 Born           2   2.4595917180722752E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   373.38955088465821     
 Born           1   5.9110397051984773E-002
 Born           2   2.0439473416938511E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3416219827949556     
 Born           1   5.3647596161582760E-002
 Born           2   1.7502257743007838E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4959538926023574     
 Born           1   5.3647596161976938E-002
 Born           2   1.7502257747888716E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.693300699551465     
 Born           1   5.3647596161574135E-002
 Born           2   1.7502257742735004E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3516787682933415     
 Born           1   5.9110397051986882E-002
 Born           2   2.0439473416298970E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.996559280161518     
 Born           1   5.3647596161979415E-002
 Born           2   1.7502257747833893E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.693300699540680     
 Born           1   5.3647596161968306E-002
 Born           2   1.7502257747488057E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.988280347202220     
 Born           1   5.9110397051982892E-002
 Born           2   2.0439473416667217E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3416219827952149     
 Born           1   5.3647596161588457E-002
 Born           2   1.7502257742049262E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.693300699554966     
 Born           1   5.3647596161972476E-002
 Born           2   1.7502257747762422E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4959538925930893     
 Born           1   5.3647596161591593E-002
 Born           2   1.7502257742652822E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3516787682936862     
 Born           1   5.9110397051985210E-002
 Born           2   2.0439473415849381E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.44726551673745     
 Born           1   1.2692330442157580E-002
 Born           2   2.1467032319964504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   382.46773497289990     
 Born           1   6.1395247248831331E-002
 Born           2   2.1507397585515263E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4849093975173515     
 Born           1   5.5670704524265383E-002
 Born           2   1.8484263819398258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6201831678529626     
 Born           1   5.5670704524677088E-002
 Born           2   1.8484263824123287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.980289781146592     
 Born           1   5.5670704524260220E-002
 Born           2   1.8484263819536713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4953804457742752     
 Born           1   6.1395247248806711E-002
 Born           2   2.1507397588267643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.245279071196419     
 Born           1   5.5670704524678823E-002
 Born           2   1.8484263824590687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.980289781135497     
 Born           1   5.5670704524679461E-002
 Born           2   1.8484263824406033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.236605747503653     
 Born           1   6.1395247248811326E-002
 Born           2   2.1507397587324198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4849093975176144     
 Born           1   5.5670704524264633E-002
 Born           2   1.8484263819965635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.980289781150304     
 Born           1   5.5670704524686011E-002
 Born           2   1.8484263826439148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6201831678432255     
 Born           1   5.5670704524274917E-002
 Born           2   1.8484263820015164E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4953804457746180     
 Born           1   6.1395247248810354E-002
 Born           2   2.1507397587354780E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   586.48680557240289     
 Born           1   1.2692330442157580E-002
 Born           2   2.1467032319964504E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   382.46773497289990     
 Born           1   6.1395247248831331E-002
 Born           2   2.1507397585515263E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4849093975173515     
 Born           1   5.5670704524265383E-002
 Born           2   1.8484263819398258E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6201831678529626     
 Born           1   5.5670704524677088E-002
 Born           2   1.8484263824123287E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.980289781146592     
 Born           1   5.5670704524260220E-002
 Born           2   1.8484263819536713E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4953804457742752     
 Born           1   6.1395247248806711E-002
 Born           2   2.1507397588267643E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.245279071196419     
 Born           1   5.5670704524678823E-002
 Born           2   1.8484263824590687E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.980289781135497     
 Born           1   5.5670704524679461E-002
 Born           2   1.8484263824406033E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.236605747503653     
 Born           1   6.1395247248811326E-002
 Born           2   2.1507397587324198E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4849093975176144     
 Born           1   5.5670704524264633E-002
 Born           2   1.8484263819965635E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.980289781150304     
 Born           1   5.5670704524686011E-002
 Born           2   1.8484263826439148E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6201831678432255     
 Born           1   5.5670704524274917E-002
 Born           2   1.8484263820015164E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4953804457746180     
 Born           1   6.1395247248810354E-002
 Born           2   2.1507397587354780E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.07183571783617     
 Born           1   1.0696121145966832E-002
 Born           2   1.8480206803088986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.63710076134123     
 Born           1   6.3693824326475856E-002
 Born           2   2.2608211717641466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6205184274419464     
 Born           1   5.7701311426749162E-002
 Born           2   1.9501324448093654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7377620542505818     
 Born           1   5.7701311427185979E-002
 Born           2   1.9501324452440134E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.251925748345906     
 Born           1   5.7701311426741092E-002
 Born           2   1.9501324448217892E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6314073958690809     
 Born           1   6.3693824326487986E-002
 Born           2   2.2608211715435575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.480705481223513     
 Born           1   5.7701311427184293E-002
 Born           2   1.9501324452593358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.251925748334507     
 Born           1   5.7701311427191739E-002
 Born           2   1.9501324452316120E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.471630044285678     
 Born           1   6.3693824326488818E-002
 Born           2   2.2608211715461244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6205184274422022     
 Born           1   5.7701311426749100E-002
 Born           2   1.9501324447330687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.251925748349805     
 Born           1   5.7701311427197845E-002
 Born           2   1.9501324452628806E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7377620542403704     
 Born           1   5.7701311426744048E-002
 Born           2   1.9501324448941367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6314073958694379     
 Born           1   6.3693824326474538E-002
 Born           2   2.2608211716711695E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   530.33162870854721     
 Born           1   1.0696121145966832E-002
 Born           2   1.8480206803088986E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.63710076134123     
 Born           1   6.3693824326475856E-002
 Born           2   2.2608211717641466E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6205184274419464     
 Born           1   5.7701311426749162E-002
 Born           2   1.9501324448093654E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7377620542505818     
 Born           1   5.7701311427185979E-002
 Born           2   1.9501324452440134E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.251925748345906     
 Born           1   5.7701311426741092E-002
 Born           2   1.9501324448217892E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6314073958690809     
 Born           1   6.3693824326487986E-002
 Born           2   2.2608211715435575E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.480705481223513     
 Born           1   5.7701311427184293E-002
 Born           2   1.9501324452593358E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.251925748334507     
 Born           1   5.7701311427191739E-002
 Born           2   1.9501324452316120E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.471630044285678     
 Born           1   6.3693824326488818E-002
 Born           2   2.2608211715461244E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6205184274422022     
 Born           1   5.7701311426749100E-002
 Born           2   1.9501324447330687E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.251925748349805     
 Born           1   5.7701311427197845E-002
 Born           2   1.9501324452628806E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7377620542403704     
 Born           1   5.7701311426744048E-002
 Born           2   1.9501324448941367E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6314073958694379     
 Born           1   6.3693824326474538E-002
 Born           2   2.2608211716711695E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.38159418064146     
 Born           1   8.9889156607133730E-003
 Born           2   1.5832056349025344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.49819958306568     
 Born           1   6.5818653266162847E-002
 Born           2   2.3671993556525215E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7303834512498417     
 Born           1   5.9570239700374415E-002
 Born           2   2.0492312946854038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8330329699573795     
 Born           1   5.9570239700866105E-002
 Born           2   2.0492312951552605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.472044682796335     
 Born           1   5.9570239700383526E-002
 Born           2   2.0492312946785978E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7416613216092767     
 Born           1   6.5818653266165317E-002
 Born           2   2.3671993557151431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.671506424350213     
 Born           1   5.9570239700858084E-002
 Born           2   2.0492312951835080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.472044682784720     
 Born           1   5.9570239700867909E-002
 Born           2   2.0492312951189007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.662049235884533     
 Born           1   6.5818653266163582E-002
 Born           2   2.3671993557573262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7303834512501162     
 Born           1   5.9570239700389355E-002
 Born           2   2.0492312947284426E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.472044682800401     
 Born           1   5.9570239700848106E-002
 Born           2   2.0492312951264912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8330329699467409     
 Born           1   5.9570239700387356E-002
 Born           2   2.0492312947342718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7416613216096382     
 Born           1   6.5818653266159460E-002
 Born           2   2.3671993557793845E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   489.95315053511445     
 Born           1   8.9889156607133730E-003
 Born           2   1.5832056349025344E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.49819958306568     
 Born           1   6.5818653266162847E-002
 Born           2   2.3671993556525215E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7303834512498417     
 Born           1   5.9570239700374415E-002
 Born           2   2.0492312946854038E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8330329699573795     
 Born           1   5.9570239700866105E-002
 Born           2   2.0492312951552605E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.472044682796335     
 Born           1   5.9570239700383526E-002
 Born           2   2.0492312946785978E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7416613216092767     
 Born           1   6.5818653266165317E-002
 Born           2   2.3671993557151431E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.671506424350213     
 Born           1   5.9570239700858084E-002
 Born           2   2.0492312951835080E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.472044682784720     
 Born           1   5.9570239700867909E-002
 Born           2   2.0492312951189007E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.662049235884533     
 Born           1   6.5818653266163582E-002
 Born           2   2.3671993557573262E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7303834512501162     
 Born           1   5.9570239700389355E-002
 Born           2   2.0492312947284426E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.472044682800401     
 Born           1   5.9570239700848106E-002
 Born           2   2.0492312951264912E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8330329699467409     
 Born           1   5.9570239700387356E-002
 Born           2   2.0492312947342718E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7416613216096382     
 Born           1   6.5818653266159460E-002
 Born           2   2.3671993557793845E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.46131029705845     
 Born           1   7.5972586107612141E-003
 Born           2   1.3589793662834117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.72908492586447     
 Born           1   6.7531602653869122E-002
 Born           2   2.4605688769779421E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7929673858154072     
 Born           1   6.1063346792812778E-002
 Born           2   2.1374921833374085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8873288699709558     
 Born           1   6.1063346793297800E-002
 Born           2   2.1374921838756929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.597530687261054     
 Born           1   6.1063346792810433E-002
 Born           2   2.1374921832978424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8045634086637783     
 Born           1   6.7531602653885234E-002
 Born           2   2.4605688769327363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.780325391984103     
 Born           1   6.1063346793285185E-002
 Born           2   2.1374921838700868E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.597530687249311     
 Born           1   6.1063346793295767E-002
 Born           2   2.1374921837910037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.770543384836355     
 Born           1   6.7531602653881390E-002
 Born           2   2.4605688769955598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7929673858156718     
 Born           1   6.1063346792805645E-002
 Born           2   2.1374921833104894E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.597530687265291     
 Born           1   6.1063346793301505E-002
 Born           2   2.1374921837688429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8873288699599824     
 Born           1   6.1063346792811800E-002
 Born           2   2.1374921833151772E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8045634086641416     
 Born           1   6.7531602653874659E-002
 Born           2   2.4605688769024279E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.77723478840818     
 Born           1   7.5972586107612141E-003
 Born           2   1.3589793662834117E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.72908492586447     
 Born           1   6.7531602653869122E-002
 Born           2   2.4605688769779421E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7929673858154072     
 Born           1   6.1063346792812778E-002
 Born           2   2.1374921833374085E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8873288699709558     
 Born           1   6.1063346793297800E-002
 Born           2   2.1374921838756929E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.597530687261054     
 Born           1   6.1063346792810433E-002
 Born           2   2.1374921832978424E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.8045634086637783     
 Born           1   6.7531602653885234E-002
 Born           2   2.4605688769327363E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.780325391984103     
 Born           1   6.1063346793285185E-002
 Born           2   2.1374921838700868E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.597530687249311     
 Born           1   6.1063346793295767E-002
 Born           2   2.1374921837910037E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.770543384836355     
 Born           1   6.7531602653881390E-002
 Born           2   2.4605688769955598E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7929673858156718     
 Born           1   6.1063346792805645E-002
 Born           2   2.1374921833104894E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.597530687265291     
 Born           1   6.1063346793301505E-002
 Born           2   2.1374921837688429E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8873288699599824     
 Born           1   6.1063346792811800E-002
 Born           2   2.1374921833151772E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.8045634086641416     
 Born           1   6.7531602653874659E-002
 Born           2   2.4605688769024279E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.39850152456677     
 Born           1   6.5002054059248478E-003
 Born           2   1.1743930258863199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.30941166516766     
 Born           1   6.8593761393575994E-002
 Born           2   2.5310349829994104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7885434212708988     
 Born           1   6.1966774082940573E-002
 Born           2   2.2060432471608364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8835506984978974     
 Born           1   6.1966774083463558E-002
 Born           2   2.2060432476805037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.588887939088869     
 Born           1   6.1966774082937423E-002
 Born           2   2.2060432471879903E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8003446436631982     
 Born           1   6.8593761393584210E-002
 Born           2   2.5310349831168420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.772940564927223     
 Born           1   6.1966774083464807E-002
 Born           2   2.2060432476403197E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.588887939077201     
 Born           1   6.1966774083459054E-002
 Born           2   2.2060432476706925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.762928589680929     
 Born           1   6.8593761393584085E-002
 Born           2   2.5310349830719175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7885434212711706     
 Born           1   6.1966774082927722E-002
 Born           2   2.2060432472647502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.588887939093219     
 Born           1   6.1966774083452858E-002
 Born           2   2.2060432476628163E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8835506984867472     
 Born           1   6.1966774082944487E-002
 Born           2   2.2060432471679895E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8003446436635651     
 Born           1   6.8593761393584668E-002
 Born           2   2.5310349830222486E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.61053058681011     
 Born           1   6.5002054059248478E-003
 Born           2   1.1743930258863199E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.30941166516766     
 Born           1   6.8593761393575994E-002
 Born           2   2.5310349829994104E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7885434212708988     
 Born           1   6.1966774082940573E-002
 Born           2   2.2060432471608364E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8835506984978974     
 Born           1   6.1966774083463558E-002
 Born           2   2.2060432476805037E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.588887939088869     
 Born           1   6.1966774082937423E-002
 Born           2   2.2060432471879903E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.8003446436631982     
 Born           1   6.8593761393584210E-002
 Born           2   2.5310349831168420E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.772940564927223     
 Born           1   6.1966774083464807E-002
 Born           2   2.2060432476403197E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.588887939077201     
 Born           1   6.1966774083459054E-002
 Born           2   2.2060432476706925E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.762928589680929     
 Born           1   6.8593761393584085E-002
 Born           2   2.5310349830719175E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7885434212711706     
 Born           1   6.1966774082927722E-002
 Born           2   2.2060432472647502E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.588887939093219     
 Born           1   6.1966774083452858E-002
 Born           2   2.2060432476628163E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8835506984867472     
 Born           1   6.1966774082944487E-002
 Born           2   2.2060432471679895E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.8003446436635651     
 Born           1   6.8593761393584668E-002
 Born           2   2.5310349830222486E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.77773724623813     
 Born           1   5.6574242473627955E-003
 Born           2   1.0251559581317253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.09960694383551     
 Born           1   6.8845821039176663E-002
 Born           2   2.5711582006324147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7068040512664711     
 Born           1   6.2139403990662520E-002
 Born           2   2.2480440677366702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8127622435617399     
 Born           1   6.2139403991196246E-002
 Born           2   2.2480440682635139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.425472754662074     
 Born           1   6.2139403990662451E-002
 Born           2   2.2480440677699693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7186688484251693     
 Born           1   6.8845821039169891E-002
 Born           2   2.5711582006227620E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.631461857585672     
 Born           1   6.2139403991188974E-002
 Born           2   2.2480440682430585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.425472754650647     
 Born           1   6.2139403991208424E-002
 Born           2   2.2480440682094417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.621341931213923     
 Born           1   6.8845821039164742E-002
 Born           2   2.5711582005456563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7068040512667428     
 Born           1   6.2139403990666565E-002
 Born           2   2.2480440678187140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.425472754666483     
 Born           1   6.2139403991187656E-002
 Born           2   2.2480440683101462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8127622435505808     
 Born           1   6.2139403990664262E-002
 Born           2   2.2480440678171787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7186688484255264     
 Born           1   6.8845821039162897E-002
 Born           2   2.5711582005815689E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.43539006877666     
 Born           1   5.6574242473627955E-003
 Born           2   1.0251559581317253E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.09960694383551     
 Born           1   6.8845821039176663E-002
 Born           2   2.5711582006324147E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7068040512664711     
 Born           1   6.2139403990662520E-002
 Born           2   2.2480440677366702E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8127622435617399     
 Born           1   6.2139403991196246E-002
 Born           2   2.2480440682635139E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.425472754662074     
 Born           1   6.2139403990662451E-002
 Born           2   2.2480440677699693E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7186688484251693     
 Born           1   6.8845821039169891E-002
 Born           2   2.5711582006227620E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.631461857585672     
 Born           1   6.2139403991188974E-002
 Born           2   2.2480440682430585E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.425472754650647     
 Born           1   6.2139403991208424E-002
 Born           2   2.2480440682094417E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.621341931213923     
 Born           1   6.8845821039164742E-002
 Born           2   2.5711582005456563E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7068040512667428     
 Born           1   6.2139403990666565E-002
 Born           2   2.2480440678187140E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.425472754666483     
 Born           1   6.2139403991187656E-002
 Born           2   2.2480440683101462E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8127622435505808     
 Born           1   6.2139403990664262E-002
 Born           2   2.2480440678171787E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7186688484255264     
 Born           1   6.8845821039162897E-002
 Born           2   2.5711582005815689E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.29368802475142     
 Born           1   5.0243799756809465E-003
 Born           2   9.0612084678788222E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.35806041232894     
 Born           1   6.8280679526647445E-002
 Born           2   2.5789625839715217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5528550087177599     
 Born           1   6.1577852071676931E-002
 Born           2   2.2613828480043510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6793856429078735     
 Born           1   6.1577852072239224E-002
 Born           2   2.2613828484772610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.117494285893317     
 Born           1   6.1577852071675307E-002
 Born           2   2.2613828480039363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5646394408858528     
 Born           1   6.8280679526652704E-002
 Born           2   2.5789625840058307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.364729073394759     
 Born           1   6.1577852072239578E-002
 Born           2   2.2613828484619353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.117494285882270     
 Born           1   6.1577852072235713E-002
 Born           2   2.2613828484296020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.354628114655876     
 Born           1   6.8280679526645002E-002
 Born           2   2.5789625840193990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5528550087180273     
 Born           1   6.1577852071692231E-002
 Born           2   2.2613828479422414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.117494285897711     
 Born           1   6.1577852072217956E-002
 Born           2   2.2613828485300064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6793856428968406     
 Born           1   6.1577852071688546E-002
 Born           2   2.2613828480306657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5646394408862045     
 Born           1   6.8280679526646446E-002
 Born           2   2.5789625840316987E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.07465903074831     
 Born           1   5.0243799756809465E-003
 Born           2   9.0612084678788222E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.35806041232894     
 Born           1   6.8280679526647445E-002
 Born           2   2.5789625839715217E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5528550087177599     
 Born           1   6.1577852071676931E-002
 Born           2   2.2613828480043510E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6793856429078735     
 Born           1   6.1577852072239224E-002
 Born           2   2.2613828484772610E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.117494285893317     
 Born           1   6.1577852071675307E-002
 Born           2   2.2613828480039363E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5646394408858528     
 Born           1   6.8280679526652704E-002
 Born           2   2.5789625840058307E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.364729073394759     
 Born           1   6.1577852072239578E-002
 Born           2   2.2613828484619353E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.117494285882270     
 Born           1   6.1577852072235713E-002
 Born           2   2.2613828484296020E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.354628114655876     
 Born           1   6.8280679526645002E-002
 Born           2   2.5789625840193990E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5528550087180273     
 Born           1   6.1577852071692231E-002
 Born           2   2.2613828479422414E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.117494285897711     
 Born           1   6.1577852072217956E-002
 Born           2   2.2613828485300064E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6793856428968406     
 Born           1   6.1577852071688546E-002
 Born           2   2.2613828480306657E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5646394408862045     
 Born           1   6.8280679526646446E-002
 Born           2   2.5789625840316987E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.21021002249324     
 Born           1   4.5590994393407526E-003
 Born           2   8.1242905757023111E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   352.91697958179321     
 Born           1   6.7058659129710804E-002
 Born           2   2.5589422719530879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3471900090084521     
 Born           1   6.0429428636370013E-002
 Born           2   2.2496541802416079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5011802886534893     
 Born           1   6.0429428636889715E-002
 Born           2   2.2496541807948877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.705966958334351     
 Born           1   6.0429428636369700E-002
 Born           2   2.2496541802770011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3587771302512133     
 Born           1   6.7058659129707945E-002
 Born           2   2.5589422720320363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.008271978887496     
 Born           1   6.0429428636889375E-002
 Born           2   2.2496541807877775E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.705966958323772     
 Born           1   6.0429428636886558E-002
 Born           2   2.2496541807892783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.998296265564829     
 Born           1   6.7058659129713344E-002
 Born           2   2.5589422719578123E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3471900090087034     
 Born           1   6.0429428636371622E-002
 Born           2   2.2496541802883202E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.705966958338708     
 Born           1   6.0429428636900449E-002
 Born           2   2.2496541807549126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5011802886427210     
 Born           1   6.0429428636371608E-002
 Born           2   2.2496541802756326E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3587771302515508     
 Born           1   6.7058659129706627E-002
 Born           2   2.5589422720336815E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.14659797987656     
 Born           1   4.5590994393407526E-003
 Born           2   8.1242905757023111E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   352.91697958179321     
 Born           1   6.7058659129710804E-002
 Born           2   2.5589422719530879E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3471900090084521     
 Born           1   6.0429428636370013E-002
 Born           2   2.2496541802416079E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5011802886534893     
 Born           1   6.0429428636889715E-002
 Born           2   2.2496541807948877E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.705966958334351     
 Born           1   6.0429428636369700E-002
 Born           2   2.2496541802770011E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3587771302512133     
 Born           1   6.7058659129707945E-002
 Born           2   2.5589422720320363E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.008271978887496     
 Born           1   6.0429428636889375E-002
 Born           2   2.2496541807877775E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.705966958323772     
 Born           1   6.0429428636886558E-002
 Born           2   2.2496541807892783E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.998296265564829     
 Born           1   6.7058659129713344E-002
 Born           2   2.5589422719578123E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3471900090087034     
 Born           1   6.0429428636371622E-002
 Born           2   2.2496541802883202E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.705966958338708     
 Born           1   6.0429428636900449E-002
 Born           2   2.2496541807549126E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5011802886427210     
 Born           1   6.0429428636371608E-002
 Born           2   2.2496541802756326E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3587771302515508     
 Born           1   6.7058659129706627E-002
 Born           2   2.5589422720336815E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.45210814664176     
 Born           1   4.2248593954979305E-003
 Born           2   7.3992832885138711E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   340.99086621370071     
 Born           1   6.5452665317429201E-002
 Born           2   2.5203450966425009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1192689825015698     
 Born           1   5.8942068160115539E-002
 Born           2   2.2207317563701086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3036776543054849     
 Born           1   5.8942068160652429E-002
 Born           2   2.2207317570024191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.249857636547986     
 Born           1   5.8942068160108670E-002
 Born           2   2.2207317563703967E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1305888500230568     
 Born           1   6.5452665317424580E-002
 Born           2   2.5203450966202200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.613175739746165     
 Born           1   5.8942068160651923E-002
 Born           2   2.2207317569934579E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.249857636537875     
 Born           1   5.8942068160649425E-002
 Born           2   2.2207317569801065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.603392780822087     
 Born           1   6.5452665317423220E-002
 Born           2   2.5203450966301074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1192689825018194     
 Born           1   5.8942068160108420E-002
 Born           2   2.2207317564136659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.249857636552253     
 Born           1   5.8942068160655510E-002
 Born           2   2.2207317569371415E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3036776542950106     
 Born           1   5.8942068160111716E-002
 Born           2   2.2207317564156589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1305888500233836     
 Born           1   6.5452665317423664E-002
 Born           2   2.5203450966335128E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.82586936096220     
 Born           1   4.2248593954979305E-003
 Born           2   7.3992832885138711E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   340.99086621370071     
 Born           1   6.5452665317429201E-002
 Born           2   2.5203450966425009E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1192689825015698     
 Born           1   5.8942068160115539E-002
 Born           2   2.2207317563701086E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3036776543054849     
 Born           1   5.8942068160652429E-002
 Born           2   2.2207317570024191E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.249857636547986     
 Born           1   5.8942068160108670E-002
 Born           2   2.2207317563703967E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1305888500230568     
 Born           1   6.5452665317424580E-002
 Born           2   2.5203450966202200E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.613175739746165     
 Born           1   5.8942068160651923E-002
 Born           2   2.2207317569934579E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.249857636537875     
 Born           1   5.8942068160649425E-002
 Born           2   2.2207317569801065E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.603392780822087     
 Born           1   6.5452665317423220E-002
 Born           2   2.5203450966301074E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1192689825018194     
 Born           1   5.8942068160108420E-002
 Born           2   2.2207317564136659E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.249857636552253     
 Born           1   5.8942068160655510E-002
 Born           2   2.2207317569371415E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3036776542950106     
 Born           1   5.8942068160111716E-002
 Born           2   2.2207317564156589E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1305888500233836     
 Born           1   6.5452665317423664E-002
 Born           2   2.5203450966335128E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.33680733752931     
 Born           1   3.9911896604013092E-003
 Born           2   6.8525935341662631E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   329.83158655425524     
 Born           1   6.3762103443819829E-002
 Born           2   2.4740204211269509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8990024486490826     
 Born           1   5.7386538284292792E-002
 Born           2   2.1840259090415354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1128008707257795     
 Born           1   5.7386538284803494E-002
 Born           2   2.1840259095623081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.809039444242361     
 Born           1   5.7386538284289551E-002
 Born           2   2.1840259090757127E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9100372040408278     
 Born           1   6.3762103443818316E-002
 Born           2   2.4740204210616608E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.231312540056008     
 Born           1   5.7386538284805035E-002
 Born           2   2.1840259095861619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.809039444232695     
 Born           1   5.7386538284806186E-002
 Born           2   2.1840259095628705E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.221745649724234     
 Born           1   6.3762103443819051E-002
 Born           2   2.4740204210896597E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8990024486493171     
 Born           1   5.7386538284292965E-002
 Born           2   2.1840259090334180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.809039444246542     
 Born           1   5.7386538284810877E-002
 Born           2   2.1840259095618563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1128008707156374     
 Born           1   5.7386538284290640E-002
 Born           2   2.1840259090564153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9100372040411484     
 Born           1   6.3762103443822132E-002
 Born           2   2.4740204211107914E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.64400380266454     
 Born           1   3.9911896604013092E-003
 Born           2   6.8525935341662631E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   329.83158655425524     
 Born           1   6.3762103443819829E-002
 Born           2   2.4740204211269509E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8990024486490826     
 Born           1   5.7386538284292792E-002
 Born           2   2.1840259090415354E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1128008707257795     
 Born           1   5.7386538284803494E-002
 Born           2   2.1840259095623081E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.809039444242361     
 Born           1   5.7386538284289551E-002
 Born           2   2.1840259090757127E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9100372040408278     
 Born           1   6.3762103443818316E-002
 Born           2   2.4740204210616608E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.231312540056008     
 Born           1   5.7386538284805035E-002
 Born           2   2.1840259095861619E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.809039444232695     
 Born           1   5.7386538284806186E-002
 Born           2   2.1840259095628705E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.221745649724234     
 Born           1   6.3762103443819051E-002
 Born           2   2.4740204210896597E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8990024486493171     
 Born           1   5.7386538284292965E-002
 Born           2   2.1840259090334180E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.809039444246542     
 Born           1   5.7386538284810877E-002
 Born           2   2.1840259095618563E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1128008707156374     
 Born           1   5.7386538284290640E-002
 Born           2   2.1840259090564153E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9100372040411484     
 Born           1   6.3762103443822132E-002
 Born           2   2.4740204211107914E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.18148662023418     
 Born           1   3.8341324615785667E-003
 Born           2   6.4581800684817140E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.46695084307800     
 Born           1   6.2245147909542602E-002
 Born           2   2.4297266801723104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7107824353452923     
 Born           1   5.5995606454971689E-002
 Born           2   2.1480931974138422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9496909866248933     
 Born           1   5.5995606455487935E-002
 Born           2   2.1480931979698034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.432341690924545     
 Born           1   5.5995606454967803E-002
 Born           2   2.1480931974254331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7215594736989051     
 Born           1   6.2245147909534351E-002
 Born           2   2.4297266802768286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9049877483795221     
 Born           1   5.5995606455492251E-002
 Born           2   2.1480931979734230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.432341690915257     
 Born           1   5.5995606455490461E-002
 Born           2   2.1480931979386334E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8956211233089721     
 Born           1   6.2245147909537328E-002
 Born           2   2.4297266802381556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7107824353455188     
 Born           1   5.5995606454971439E-002
 Born           2   2.1480931974442486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.432341690928663     
 Born           1   5.5995606455491932E-002
 Born           2   2.1480931979624653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9496909866150167     
 Born           1   5.5995606454970155E-002
 Born           2   2.1480931974331673E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7215594736992106     
 Born           1   6.2245147909535108E-002
 Born           2   2.4297266802411746E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.34857869036239     
 Born           1   3.8341324615785667E-003
 Born           2   6.4581800684817140E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.46695084307800     
 Born           1   6.2245147909542602E-002
 Born           2   2.4297266801723104E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7107824353452923     
 Born           1   5.5995606454971689E-002
 Born           2   2.1480931974138422E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9496909866248933     
 Born           1   5.5995606455487935E-002
 Born           2   2.1480931979698034E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.432341690924545     
 Born           1   5.5995606454967803E-002
 Born           2   2.1480931974254331E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7215594736989051     
 Born           1   6.2245147909534351E-002
 Born           2   2.4297266802768286E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9049877483795221     
 Born           1   5.5995606455492251E-002
 Born           2   2.1480931979734230E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.432341690915257     
 Born           1   5.5995606455490461E-002
 Born           2   2.1480931979386334E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8956211233089721     
 Born           1   6.2245147909537328E-002
 Born           2   2.4297266802381556E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7107824353455188     
 Born           1   5.5995606454971439E-002
 Born           2   2.1480931974442486E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.432341690928663     
 Born           1   5.5995606455491932E-002
 Born           2   2.1480931979624653E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9496909866150167     
 Born           1   5.5995606454970155E-002
 Born           2   2.1480931974331673E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7215594736992106     
 Born           1   6.2245147909535108E-002
 Born           2   2.4297266802411746E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.02677955830819     
 Born           1   3.7360621112647115E-003
 Born           2   6.1968735777419696E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.60808158623973     
 Born           1   6.1089540902555098E-002
 Born           2   2.3948023527989111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5714935864192441     
 Born           1   5.4938109268762178E-002
 Born           2   2.1194214527594119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8289827350331027     
 Born           1   5.4938109269286196E-002
 Born           2   2.1194214532601599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.153566807160781     
 Born           1   5.4938109268762948E-002
 Born           2   2.1194214527601204E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5820734456198577     
 Born           1   6.1089540902556652E-002
 Born           2   2.3948023527262184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6634883418354374     
 Born           1   5.4938109269284469E-002
 Born           2   2.1194214532431919E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.153566807151751     
 Born           1   5.4938109269284871E-002
 Born           2   2.1194214532372111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6542770879336182     
 Born           1   6.1089540902557832E-002
 Born           2   2.3948023527495745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5714935864194590     
 Born           1   5.4938109268774661E-002
 Born           2   2.1194214527582526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.153566807164802     
 Born           1   5.4938109269285509E-002
 Born           2   2.1194214532546790E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8289827350234145     
 Born           1   5.4938109268770879E-002
 Born           2   2.1194214527587305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5820734456201544     
 Born           1   6.1089540902552274E-002
 Born           2   2.3948023527790846E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.81125370462939     
 Born           1   3.7360621112647115E-003
 Born           2   6.1968735777419696E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.60808158623973     
 Born           1   6.1089540902555098E-002
 Born           2   2.3948023527989111E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5714935864192441     
 Born           1   5.4938109268762178E-002
 Born           2   2.1194214527594119E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8289827350331027     
 Born           1   5.4938109269286196E-002
 Born           2   2.1194214532601599E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.153566807160781     
 Born           1   5.4938109268762948E-002
 Born           2   2.1194214527601204E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5820734456198577     
 Born           1   6.1089540902556652E-002
 Born           2   2.3948023527262184E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6634883418354374     
 Born           1   5.4938109269284469E-002
 Born           2   2.1194214532431919E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.153566807151751     
 Born           1   5.4938109269284871E-002
 Born           2   2.1194214532372111E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.6542770879336182     
 Born           1   6.1089540902557832E-002
 Born           2   2.3948023527495745E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5714935864194590     
 Born           1   5.4938109268774661E-002
 Born           2   2.1194214527582526E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.153566807164802     
 Born           1   5.4938109269285509E-002
 Born           2   2.1194214532546790E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8289827350234145     
 Born           1   5.4938109268770879E-002
 Born           2   2.1194214527587305E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5820734456201544     
 Born           1   6.1089540902552274E-002
 Born           2   2.3948023527790846E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.55147004223306     
 Born           1   3.6852337803709319E-003
 Born           2   6.0557311500341668E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.67680029781724     
 Born           1   6.0412643318905078E-002
 Born           2   2.3739691722668324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4912122584262493     
 Born           1   5.4319350151453498E-002
 Born           2   2.1022135985040532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7594100653192744     
 Born           1   5.4319350151956110E-002
 Born           2   2.1022135990954227E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.992888367960671     
 Born           1   5.4319350151451749E-002
 Born           2   2.1022135985464802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5016763381918272     
 Born           1   6.0412643318899513E-002
 Born           2   2.3739691722649049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5242935130261337     
 Born           1   5.4319350151955506E-002
 Born           2   2.1022135990933375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.992888367951792     
 Born           1   5.4319350151957192E-002
 Born           2   2.1022135990867737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5151741753904453     
 Born           1   6.0412643318902684E-002
 Born           2   2.3739691722902720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4912122584264722     
 Born           1   5.4319350151456398E-002
 Born           2   2.1022135984863984E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.992888367964664     
 Born           1   5.4319350151968905E-002
 Born           2   2.1022135990282910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7594100653097051     
 Born           1   5.4319350151451874E-002
 Born           2   2.1022135985539612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5016763381921221     
 Born           1   6.0412643318901178E-002
 Born           2   2.3739691722673642E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.97111593058912     
 Born           1   3.6852337803709319E-003
 Born           2   6.0557311500341668E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.67680029781724     
 Born           1   6.0412643318905078E-002
 Born           2   2.3739691722668324E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4912122584262493     
 Born           1   5.4319350151453498E-002
 Born           2   2.1022135985040532E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7594100653192744     
 Born           1   5.4319350151956110E-002
 Born           2   2.1022135990954227E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.992888367960671     
 Born           1   5.4319350151451749E-002
 Born           2   2.1022135985464802E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5016763381918272     
 Born           1   6.0412643318899513E-002
 Born           2   2.3739691722649049E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5242935130261337     
 Born           1   5.4319350151955506E-002
 Born           2   2.1022135990933375E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.992888367951792     
 Born           1   5.4319350151957192E-002
 Born           2   2.1022135990867737E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5151741753904453     
 Born           1   6.0412643318902684E-002
 Born           2   2.3739691722902720E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4912122584264722     
 Born           1   5.4319350151456398E-002
 Born           2   2.1022135984863984E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.992888367964664     
 Born           1   5.4319350151968905E-002
 Born           2   2.1022135990282910E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7594100653097051     
 Born           1   5.4319350151451874E-002
 Born           2   2.1022135985539612E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5016763381921221     
 Born           1   6.0412643318901178E-002
 Born           2   2.3739691722673642E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.33292550270608     
 Born           1   3.5189329725440685E-003
 Born           2   5.5574860553736759E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.47688896727914     
 Born           1   5.7711268231922914E-002
 Born           2   2.2886617878304963E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1783776855427330     
 Born           1   5.1853857173821023E-002
 Born           2   2.0311609178608943E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4883009051858007     
 Born           1   5.1853857174318903E-002
 Born           2   2.0311609184361812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.366755441089682     
 Born           1   5.1853857173819393E-002
 Born           2   2.0311609178715113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1883779983773968     
 Born           1   5.7711268231920194E-002
 Born           2   2.2886617878751562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9818722746556734     
 Born           1   5.1853857174319083E-002
 Born           2   2.0311609184504252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.366755441081375     
 Born           1   5.1853857174319604E-002
 Born           2   2.0311609184431220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9731250956784603     
 Born           1   5.7711268231918522E-002
 Born           2   2.2886617878744322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1783776855429258     
 Born           1   5.1853857173816610E-002
 Born           2   2.0311609178800746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.366755441093511     
 Born           1   5.1853857174320339E-002
 Born           2   2.0311609184767154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4883009051766880     
 Born           1   5.1853857173825055E-002
 Born           2   2.0311609179001760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1883779983776712     
 Born           1   5.7711268231921194E-002
 Born           2   2.2886617878451165E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   402.91855905815123     
 Born           1   3.5189329725440685E-003
 Born           2   5.5574860553736759E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.47688896727914     
 Born           1   5.7711268231922914E-002
 Born           2   2.2886617878304963E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1783776855427330     
 Born           1   5.1853857173821023E-002
 Born           2   2.0311609178608943E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4883009051858007     
 Born           1   5.1853857174318903E-002
 Born           2   2.0311609184361812E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.366755441089682     
 Born           1   5.1853857173819393E-002
 Born           2   2.0311609178715113E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1883779983773968     
 Born           1   5.7711268231920194E-002
 Born           2   2.2886617878751562E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9818722746556734     
 Born           1   5.1853857174319083E-002
 Born           2   2.0311609184504252E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.366755441081375     
 Born           1   5.1853857174319604E-002
 Born           2   2.0311609184431220E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9731250956784603     
 Born           1   5.7711268231918522E-002
 Born           2   2.2886617878744322E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1783776855429258     
 Born           1   5.1853857173816610E-002
 Born           2   2.0311609178800746E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.366755441093511     
 Born           1   5.1853857174320339E-002
 Born           2   2.0311609184767154E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4883009051766880     
 Born           1   5.1853857173825055E-002
 Born           2   2.0311609179001760E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1883779983776712     
 Born           1   5.7711268231921194E-002
 Born           2   2.2886617878451165E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.44295916048600     
 Born           1   3.2006461469111622E-003
 Born           2   4.2525145308444024E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.27631880448294     
 Born           1   4.8104046329319458E-002
 Born           2   1.9677017952549259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1279949461403422     
 Born           1   4.3116941958254072E-002
 Born           2   1.7591753492912770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5779879406296953     
 Born           1   4.3116941958692541E-002
 Born           2   1.7591753497513596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2643238237654248     
 Born           1   4.3116941958253718E-002
 Born           2   1.7591753492567040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1363291675261822     
 Born           1   4.8104046329314296E-002
 Born           2   1.9677017952481030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1604780257521403     
 Born           1   4.3116941958692603E-002
 Born           2   1.7591753497777160E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2643238237588807     
 Born           1   4.3116941958693408E-002
 Born           2   1.7591753497363436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1531013064102309     
 Born           1   4.8104046329317654E-002
 Born           2   1.9677017952133690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1279949461405030     
 Born           1   4.3116941958253191E-002
 Born           2   1.7591753492836673E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2643238237686862     
 Born           1   4.3116941958692992E-002
 Born           2   1.7591753497680579E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5779879406220849     
 Born           1   4.3116941958255849E-002
 Born           2   1.7591753492497654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1363291675263989     
 Born           1   4.8104046329317127E-002
 Born           2   1.9677017952720690E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   393.54836988693660     
 Born           1   3.2006461469111622E-003
 Born           2   4.2525145308444024E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.27631880448294     
 Born           1   4.8104046329319458E-002
 Born           2   1.9677017952549259E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1279949461403422     
 Born           1   4.3116941958254072E-002
 Born           2   1.7591753492912770E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5779879406296953     
 Born           1   4.3116941958692541E-002
 Born           2   1.7591753497513596E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.2643238237654248     
 Born           1   4.3116941958253718E-002
 Born           2   1.7591753492567040E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1363291675261822     
 Born           1   4.8104046329314296E-002
 Born           2   1.9677017952481030E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1604780257521403     
 Born           1   4.3116941958692603E-002
 Born           2   1.7591753497777160E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.2643238237588807     
 Born           1   4.3116941958693408E-002
 Born           2   1.7591753497363436E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1531013064102309     
 Born           1   4.8104046329317654E-002
 Born           2   1.9677017952133690E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1279949461405030     
 Born           1   4.3116941958253191E-002
 Born           2   1.7591753492836673E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.2643238237686862     
 Born           1   4.3116941958692992E-002
 Born           2   1.7591753497680579E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5779879406220849     
 Born           1   4.3116941958255849E-002
 Born           2   1.7591753492497654E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1363291675263989     
 Born           1   4.8104046329317127E-002
 Born           2   1.9677017952720690E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.15520200416697     
 Born           1   3.1106148645201393E-003
 Born           2   3.3548261150382084E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   199.81622651191711     
 Born           1   3.8975173028725760E-002
 Born           2   1.6475545905709522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1862461203530787     
 Born           1   3.4842435068641479E-002
 Born           2   1.4840954680325324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7617929544360260     
 Born           1   3.4842435069016263E-002
 Born           2   1.4840954683275988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3792201533316124     
 Born           1   3.4842435068637510E-002
 Born           2   1.4840954680328861E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1929743768788095     
 Born           1   3.8975173028726537E-002
 Born           2   1.6475545905412400E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5273086555776176     
 Born           1   3.4842435069016360E-002
 Born           2   1.4840954683357352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3792201533265214     
 Born           1   3.4842435069017651E-002
 Born           2   1.4840954683308823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5212853424342745     
 Born           1   3.8975173028727501E-002
 Born           2   1.6475545905156091E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1862461203532075     
 Born           1   3.4842435068640314E-002
 Born           2   1.4840954679888829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3792201533342894     
 Born           1   3.4842435069018768E-002
 Born           2   1.4840954683396557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7617929544297839     
 Born           1   3.4842435068644498E-002
 Born           2   1.4840954679825553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1929743768789773     
 Born           1   3.8975173028722429E-002
 Born           2   1.6475545905595250E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.27365160469901     
 Born           1   3.1106148645201393E-003
 Born           2   3.3548261150382084E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   199.81622651191711     
 Born           1   3.8975173028725760E-002
 Born           2   1.6475545905709522E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1862461203530787     
 Born           1   3.4842435068641479E-002
 Born           2   1.4840954680325324E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7617929544360260     
 Born           1   3.4842435069016263E-002
 Born           2   1.4840954683275988E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3792201533316124     
 Born           1   3.4842435068637510E-002
 Born           2   1.4840954680328861E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1929743768788095     
 Born           1   3.8975173028726537E-002
 Born           2   1.6475545905412400E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5273086555776176     
 Born           1   3.4842435069016360E-002
 Born           2   1.4840954683357352E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3792201533265214     
 Born           1   3.4842435069017651E-002
 Born           2   1.4840954683308823E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5212853424342745     
 Born           1   3.8975173028727501E-002
 Born           2   1.6475545905156091E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1862461203532075     
 Born           1   3.4842435068640314E-002
 Born           2   1.4840954679888829E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3792201533342894     
 Born           1   3.4842435069018768E-002
 Born           2   1.4840954683396557E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7617929544297839     
 Born           1   3.4842435068644498E-002
 Born           2   1.4840954679825553E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1929743768789773     
 Born           1   3.8975173028722429E-002
 Born           2   1.6475545905595250E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.19885407475124     
 Born           1   2.9801055998099684E-003
 Born           2   3.0317167745576884E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.17370118693196     
 Born           1   3.8385182921105848E-002
 Born           2   1.6409314358790478E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0623111956739648     
 Born           1   3.4279029434872599E-002
 Born           2   1.4812866845506772E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6544174969681129     
 Born           1   3.4279029435252004E-002
 Born           2   1.4812866849837528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1312824778338886     
 Born           1   3.4279029434870240E-002
 Born           2   1.4812866845836990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0689716198938966     
 Born           1   3.8385182921105113E-002
 Born           2   1.6409314358980268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3125778403480348     
 Born           1   3.4279029435249873E-002
 Born           2   1.4812866849728243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1312824778289601     
 Born           1   3.4279029435249207E-002
 Born           2   1.4812866849594708E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3065711124665480     
 Born           1   3.8385182921104093E-002
 Born           2   1.6409314358762874E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0623111956740821     
 Born           1   3.4279029434868838E-002
 Born           2   1.4812866845206670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1312824778365753     
 Born           1   3.4279029435250914E-002
 Born           2   1.4812866849944848E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6544174969618757     
 Born           1   3.4279029434869351E-002
 Born           2   1.4812866845803133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0689716198940569     
 Born           1   3.8385182921105945E-002
 Born           2   1.6409314358809682E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.10755731051347     
 Born           1   2.9801055998099684E-003
 Born           2   3.0317167745576884E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.17370118693196     
 Born           1   3.8385182921105848E-002
 Born           2   1.6409314358790478E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0623111956739648     
 Born           1   3.4279029434872599E-002
 Born           2   1.4812866845506772E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6544174969681129     
 Born           1   3.4279029435252004E-002
 Born           2   1.4812866849837528E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1312824778338886     
 Born           1   3.4279029434870240E-002
 Born           2   1.4812866845836990E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0689716198938966     
 Born           1   3.8385182921105113E-002
 Born           2   1.6409314358980268E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3125778403480348     
 Born           1   3.4279029435249873E-002
 Born           2   1.4812866849728243E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1312824778289601     
 Born           1   3.4279029435249207E-002
 Born           2   1.4812866849594708E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3065711124665480     
 Born           1   3.8385182921104093E-002
 Born           2   1.6409314358762874E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0623111956740821     
 Born           1   3.4279029434868838E-002
 Born           2   1.4812866845206670E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1312824778365753     
 Born           1   3.4279029435250914E-002
 Born           2   1.4812866849944848E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6544174969618757     
 Born           1   3.4279029434869351E-002
 Born           2   1.4812866845803133E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0689716198940569     
 Born           1   3.8385182921105945E-002
 Born           2   1.6409314358809682E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.03553581888690     
 Born           1   2.7205333930514736E-003
 Born           2   2.6892573111103846E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.24282754187755     
 Born           1   4.1150474649280767E-002
 Born           2   1.7702057858943440E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2039592670578045     
 Born           1   3.6720547004413781E-002
 Born           2   1.5991004257907761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7772653750326937     
 Born           1   3.6720547004829504E-002
 Born           2   1.5991004261424553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4151511317472023     
 Born           1   3.6720547004415335E-002
 Born           2   1.5991004257962619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2111921522089473     
 Born           1   4.1150474649288941E-002
 Born           2   1.7702057858962186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5586725178517771     
 Born           1   3.6720547004832134E-002
 Born           2   1.5991004261236655E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4151511317420349     
 Born           1   3.6720547004830434E-002
 Born           2   1.5991004261379225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5520901101428928     
 Born           1   4.1150474649288477E-002
 Born           2   1.7702057859087219E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2039592670579262     
 Born           1   3.6720547004424779E-002
 Born           2   1.5991004257566969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4151511317501857     
 Born           1   3.6720547004824917E-002
 Born           2   1.5991004260933528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7772653750258729     
 Born           1   3.6720547004423024E-002
 Born           2   1.5991004257404529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2111921522091169     
 Born           1   4.1150474649287457E-002
 Born           2   1.7702057858762864E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.30124265781785     
 Born           1   2.7205333930514736E-003
 Born           2   2.6892573111103846E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.24282754187755     
 Born           1   4.1150474649280767E-002
 Born           2   1.7702057858943440E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2039592670578045     
 Born           1   3.6720547004413781E-002
 Born           2   1.5991004257907761E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7772653750326937     
 Born           1   3.6720547004829504E-002
 Born           2   1.5991004261424553E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4151511317472023     
 Born           1   3.6720547004415335E-002
 Born           2   1.5991004257962619E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2111921522089473     
 Born           1   4.1150474649288941E-002
 Born           2   1.7702057858962186E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5586725178517771     
 Born           1   3.6720547004832134E-002
 Born           2   1.5991004261236655E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4151511317420349     
 Born           1   3.6720547004830434E-002
 Born           2   1.5991004261379225E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5520901101428928     
 Born           1   4.1150474649288477E-002
 Born           2   1.7702057859087219E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2039592670579262     
 Born           1   3.6720547004424779E-002
 Born           2   1.5991004257566969E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4151511317501857     
 Born           1   3.6720547004824917E-002
 Born           2   1.5991004260933528E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7772653750258729     
 Born           1   3.6720547004423024E-002
 Born           2   1.5991004257404529E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2111921522091169     
 Born           1   4.1150474649287457E-002
 Born           2   1.7702057858762864E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.77711300532630     
 Born           1   2.4660113444897641E-003
 Born           2   2.3417469188759851E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   251.99114158483928     
 Born           1   4.4097651912518784E-002
 Born           2   1.9071278309996576E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3589990328325321     
 Born           1   3.9324696854147023E-002
 Born           2   1.7237940238957691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9117236598061487     
 Born           1   3.9324696854591931E-002
 Born           2   1.7237940242101343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7258419801986147     
 Born           1   3.9324696854146246E-002
 Born           2   1.7237940239003824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3668431733978181     
 Born           1   4.4097651912517001E-002
 Born           2   1.9071278310301765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8280122048477478     
 Born           1   3.9324696854591071E-002
 Born           2   1.7237940241951244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7258419801932110     
 Born           1   3.9324696854593583E-002
 Born           2   1.7237940242124543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8208169654752773     
 Born           1   4.4097651912518944E-002
 Born           2   1.9071278310113870E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3589990328326538     
 Born           1   3.9324696854143609E-002
 Born           2   1.7237940238046411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7258419802018983     
 Born           1   3.9324696854598620E-002
 Born           2   1.7237940242797697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9117236597987119     
 Born           1   3.9324696854144491E-002
 Born           2   1.7237940238444012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3668431733979949     
 Born           1   4.4097651912515655E-002
 Born           2   1.9071278309929838E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.93378770963881     
 Born           1   2.4660113444897641E-003
 Born           2   2.3417469188759851E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   251.99114158483928     
 Born           1   4.4097651912518784E-002
 Born           2   1.9071278309996576E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3589990328325321     
 Born           1   3.9324696854147023E-002
 Born           2   1.7237940238957691E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9117236598061487     
 Born           1   3.9324696854591931E-002
 Born           2   1.7237940242101343E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.7258419801986147     
 Born           1   3.9324696854146246E-002
 Born           2   1.7237940239003824E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3668431733978181     
 Born           1   4.4097651912517001E-002
 Born           2   1.9071278310301765E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8280122048477478     
 Born           1   3.9324696854591071E-002
 Born           2   1.7237940241951244E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.7258419801932110     
 Born           1   3.9324696854593583E-002
 Born           2   1.7237940242124543E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8208169654752773     
 Born           1   4.4097651912518944E-002
 Born           2   1.9071278310113870E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3589990328326538     
 Born           1   3.9324696854143609E-002
 Born           2   1.7237940238046411E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.7258419802018983     
 Born           1   3.9324696854598620E-002
 Born           2   1.7237940242797697E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9117236597987119     
 Born           1   3.9324696854144491E-002
 Born           2   1.7237940238444012E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3668431733979949     
 Born           1   4.4097651912515655E-002
 Born           2   1.9071278309929838E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.26395281909069     
 Born           1   2.2276853188544716E-003
 Born           2   2.0005163215566052E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.34779773204718     
 Born           1   4.7081706083841116E-002
 Born           2   2.0450388666914967E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5197376516852730     
 Born           1   4.1963202590660165E-002
 Born           2   1.8493121843403596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0511205724107802     
 Born           1   4.1963202591150238E-002
 Born           2   1.8493121847292123E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0479383456215894     
 Born           1   4.1963202590657972E-002
 Born           2   1.8493121843370669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5282008516198076     
 Born           1   4.7081706083842198E-002
 Born           2   2.0450388666603349E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1072316692683568     
 Born           1   4.1963202591148857E-002
 Born           2   1.8493121847093963E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0479383456160090     
 Born           1   4.1963202591148711E-002
 Born           2   1.8493121846876765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0994176137553646     
 Born           1   4.7081706083842240E-002
 Born           2   2.0450388666721025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5197376516854066     
 Born           1   4.1963202590663169E-002
 Born           2   1.8493121843025833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0479383456251794     
 Born           1   4.1963202591144236E-002
 Born           2   1.8493121848171606E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0511205724027621     
 Born           1   4.1963202590666465E-002
 Born           2   1.8493121843502812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5282008516199959     
 Born           1   4.7081706083839388E-002
 Born           2   2.0450388666313666E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   370.38739976589102     
 Born           1   2.2276853188544716E-003
 Born           2   2.0005163215566052E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.34779773204718     
 Born           1   4.7081706083841116E-002
 Born           2   2.0450388666914967E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5197376516852730     
 Born           1   4.1963202590660165E-002
 Born           2   1.8493121843403596E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0511205724107802     
 Born           1   4.1963202591150238E-002
 Born           2   1.8493121847292123E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0479383456215894     
 Born           1   4.1963202590657972E-002
 Born           2   1.8493121843370669E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5282008516198076     
 Born           1   4.7081706083842198E-002
 Born           2   2.0450388666603349E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1072316692683568     
 Born           1   4.1963202591148857E-002
 Born           2   1.8493121847093963E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0479383456160090     
 Born           1   4.1963202591148711E-002
 Born           2   1.8493121846876765E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.0994176137553646     
 Born           1   4.7081706083842240E-002
 Born           2   2.0450388666721025E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5197376516854066     
 Born           1   4.1963202590663169E-002
 Born           2   1.8493121843025833E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0479383456251794     
 Born           1   4.1963202591144236E-002
 Born           2   1.8493121848171606E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0511205724027621     
 Born           1   4.1963202590666465E-002
 Born           2   1.8493121843502812E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5282008516199959     
 Born           1   4.7081706083839388E-002
 Born           2   2.0450388666313666E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.42910398040073     
 Born           1   2.0209048515439721E-003
 Born           2   1.6847785111898756E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.44072505192548     
 Born           1   4.9853143935720448E-002
 Born           2   2.1725821309224761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6720694010235704     
 Born           1   4.4415066687113369E-002
 Born           2   1.9653374332338625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1832237086105475     
 Born           1   4.4415066687641065E-002
 Born           2   1.9653374338464609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3531762623455865     
 Born           1   4.4415066687110899E-002
 Born           2   1.9653374332808692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6811069517971102     
 Born           1   4.9853143935723813E-002
 Born           2   2.1725821308298614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3718302675075789     
 Born           1   4.4415066687641766E-002
 Born           2   1.9653374338656309E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3531762623397929     
 Born           1   4.4415066687643119E-002
 Born           2   1.9653374337832784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3634436802450791     
 Born           1   4.9853143935726402E-002
 Born           2   2.1725821308410373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6720694010237080     
 Born           1   4.4415066687121640E-002
 Born           2   1.9653374332511030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3531762623494306     
 Born           1   4.4415066687635708E-002
 Born           2   1.9653374338346648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1832237086019624     
 Born           1   4.4415066687120919E-002
 Born           2   1.9653374333070112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6811069517973039     
 Born           1   4.9853143935719067E-002
 Born           2   2.1725821308538615E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   368.23932507258070     
 Born           1   2.0209048515439721E-003
 Born           2   1.6847785111898756E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.44072505192548     
 Born           1   4.9853143935720448E-002
 Born           2   2.1725821309224761E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6720694010235704     
 Born           1   4.4415066687113369E-002
 Born           2   1.9653374332338625E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1832237086105475     
 Born           1   4.4415066687641065E-002
 Born           2   1.9653374338464609E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.3531762623455865     
 Born           1   4.4415066687110899E-002
 Born           2   1.9653374332808692E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6811069517971102     
 Born           1   4.9853143935723813E-002
 Born           2   2.1725821308298614E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3718302675075789     
 Born           1   4.4415066687641766E-002
 Born           2   1.9653374338656309E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.3531762623397929     
 Born           1   4.4415066687643119E-002
 Born           2   1.9653374337832784E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3634436802450791     
 Born           1   4.9853143935726402E-002
 Born           2   2.1725821308410373E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6720694010237080     
 Born           1   4.4415066687121640E-002
 Born           2   1.9653374332511030E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.3531762623494306     
 Born           1   4.4415066687635708E-002
 Born           2   1.9653374338346648E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1832237086019624     
 Born           1   4.4415066687120919E-002
 Born           2   1.9653374333070112E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6811069517973039     
 Born           1   4.9853143935719067E-002
 Born           2   2.1725821308538615E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.39965627932901     
 Born           1   1.8649432710953855E-003
 Born           2   1.4269513340797724E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.58944578844466     
 Born           1   5.2061677626844986E-002
 Born           2   2.2738866947601729E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7954994977295518     
 Born           1   4.6369786681497098E-002
 Born           2   2.0574593919783814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2902609610873559     
 Born           1   4.6369786682048504E-002
 Born           2   2.0574593925047038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6004932723592322     
 Born           1   4.6369786681495009E-002
 Born           2   2.0574593919932201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8049938100820442     
 Born           1   5.2061677626835771E-002
 Born           2   2.2738866948052565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5862148617100145     
 Born           1   4.6369786682051141E-002
 Born           2   2.0574593925185461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6004932723532601     
 Born           1   4.6369786682045992E-002
 Born           2   2.0574593924473574E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5773740997686545     
 Born           1   5.2061677626836722E-002
 Born           2   2.2738866947890553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7954994977296961     
 Born           1   4.6369786681501345E-002
 Born           2   2.0574593919841177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6004932723633232     
 Born           1   4.6369786682040240E-002
 Born           2   2.0574593924864231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2902609610783506     
 Born           1   4.6369786681495044E-002
 Born           2   2.0574593919627190E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8049938100822436     
 Born           1   5.2061677626835841E-002
 Born           2   2.2738866948717433E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   366.78948230352302     
 Born           1   1.8649432710953855E-003
 Born           2   1.4269513340797724E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.58944578844466     
 Born           1   5.2061677626844986E-002
 Born           2   2.2738866947601729E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7954994977295518     
 Born           1   4.6369786681497098E-002
 Born           2   2.0574593919783814E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2902609610873559     
 Born           1   4.6369786682048504E-002
 Born           2   2.0574593925047038E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6004932723592322     
 Born           1   4.6369786681495009E-002
 Born           2   2.0574593919932201E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8049938100820442     
 Born           1   5.2061677626835771E-002
 Born           2   2.2738866948052565E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5862148617100145     
 Born           1   4.6369786682051141E-002
 Born           2   2.0574593925185461E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6004932723532601     
 Born           1   4.6369786682045992E-002
 Born           2   2.0574593924473574E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5773740997686545     
 Born           1   5.2061677626836722E-002
 Born           2   2.2738866947890553E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7954994977296961     
 Born           1   4.6369786681501345E-002
 Born           2   2.0574593919841177E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6004932723633232     
 Born           1   4.6369786682040240E-002
 Born           2   2.0574593924864231E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2902609610783506     
 Born           1   4.6369786681495044E-002
 Born           2   2.0574593919627190E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8049938100822436     
 Born           1   5.2061677626835841E-002
 Born           2   2.2738866948717433E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.48349685847842     
 Born           1   1.7797939227081731E-003
 Born           2   1.2752138595979765E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   338.78217947599956     
 Born           1   5.3326150241701196E-002
 Born           2   2.3317321081984028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8672446530005788     
 Born           1   4.7489346337285618E-002
 Born           2   2.1100481222595833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3524763471381096     
 Born           1   4.7489346337864072E-002
 Born           2   2.1100481226866500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7442442043468782     
 Born           1   4.7489346337287651E-002
 Born           2   2.1100481222498043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8769995554726928     
 Born           1   5.3326150241704409E-002
 Born           2   2.3317321081969141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7108213740085949     
 Born           1   4.7489346337862275E-002
 Born           2   2.1100481227242954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7442442043408892     
 Born           1   4.7489346337859416E-002
 Born           2   2.1100481226851174E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7017221525420201     
 Born           1   5.3326150241710196E-002
 Born           2   2.3317321081040080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8672446530007245     
 Born           1   4.7489346337298156E-002
 Born           2   2.1100481222412212E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7442442043510509     
 Born           1   4.7489346337853275E-002
 Born           2   2.1100481226524924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3524763471288797     
 Born           1   4.7489346337301640E-002
 Born           2   2.1100481222240361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8769995554728953     
 Born           1   5.3326150241702910E-002
 Born           2   2.3317321081787871E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   366.22457963130199     
 Born           1   1.7797939227081731E-003
 Born           2   1.2752138595979765E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.78217947599956     
 Born           1   5.3326150241701196E-002
 Born           2   2.3317321081984028E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8672446530005788     
 Born           1   4.7489346337285618E-002
 Born           2   2.1100481222595833E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3524763471381096     
 Born           1   4.7489346337864072E-002
 Born           2   2.1100481226866500E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.7442442043468782     
 Born           1   4.7489346337287651E-002
 Born           2   2.1100481222498043E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8769995554726928     
 Born           1   5.3326150241704409E-002
 Born           2   2.3317321081969141E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.7108213740085949     
 Born           1   4.7489346337862275E-002
 Born           2   2.1100481227242954E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.7442442043408892     
 Born           1   4.7489346337859416E-002
 Born           2   2.1100481226851174E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.7017221525420201     
 Born           1   5.3326150241710196E-002
 Born           2   2.3317321081040080E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8672446530007245     
 Born           1   4.7489346337298156E-002
 Born           2   2.1100481222412212E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.7442442043510509     
 Born           1   4.7489346337853275E-002
 Born           2   2.1100481226524924E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3524763471288797     
 Born           1   4.7489346337301640E-002
 Born           2   2.1100481222240361E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8769995554728953     
 Born           1   5.3326150241702910E-002
 Born           2   2.3317321081787871E-004
 end RHOVAL
10.11.2023 12:25:00:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:00:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.87949785
          p =  0.94830697
          d =  9.98525714
          ns   9.98525714
          -------------------
          TOT 11.80978845
   ==========================
      2   s =  0.71291916
          p =  0.71099136
          d =  9.54879459
          ns   9.54879459
          -------------------
          TOT 10.96842845
   ==========================
      3   s =  0.71292584
          p =  0.71099059
          d =  9.54879327
          ns   9.54879327
          -------------------
          TOT 10.96843292
   ==========================
      4   s =  0.71292584
          p =  0.71099059
          d =  9.54879327
          ns   9.54879327
          -------------------
          TOT 10.96843292
   ==========================
      5   s =  0.71292584
          p =  0.71099059
          d =  9.54879327
          ns   9.54879327
          -------------------
          TOT 10.96843292
   ==========================
      6   s =  0.71291916
          p =  0.71099136
          d =  9.54879459
          ns   9.54879459
          -------------------
          TOT 10.96842845
   ==========================
      7   s =  0.71292584
          p =  0.71099059
          d =  9.54879327
          ns   9.54879327
          -------------------
          TOT 10.96843292
   ==========================
      8   s =  0.71292584
          p =  0.71099059
          d =  9.54879327
          ns   9.54879327
          -------------------
          TOT 10.96843292
   ==========================
      9   s =  0.71291916
          p =  0.71099136
          d =  9.54879459
          ns   9.54879459
          -------------------
          TOT 10.96842845
   ==========================
     10   s =  0.71292584
          p =  0.71099059
          d =  9.54879327
          ns   9.54879327
          -------------------
          TOT 10.96843292
   ==========================
     11   s =  0.71292584
          p =  0.71099059
          d =  9.54879327
          ns   9.54879327
          -------------------
          TOT 10.96843292
   ==========================
     12   s =  0.71292584
          p =  0.71099059
          d =  9.54879327
          ns   9.54879327
          -------------------
          TOT 10.96843292
   ==========================
     13   s =  0.71291916
          p =  0.71099136
          d =  9.54879459
          ns   9.54879459
          -------------------
          TOT 10.96842845

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

10.11.2023 12:25:00:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:00:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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
10.11.2023 12:25:00:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:00:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.809788
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.190212

  Atom    2 charge in wigner seitz cell =   28.968428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031572

  Atom    3 charge in wigner seitz cell =   28.968433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031567

  Atom    4 charge in wigner seitz cell =   28.968433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031567

  Atom    5 charge in wigner seitz cell =   28.968433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031567

  Atom    6 charge in wigner seitz cell =   28.968428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031572

  Atom    7 charge in wigner seitz cell =   28.968433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031567

  Atom    8 charge in wigner seitz cell =   28.968433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031567

  Atom    9 charge in wigner seitz cell =   28.968428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031572

  Atom   10 charge in wigner seitz cell =   28.968433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031567

  Atom   11 charge in wigner seitz cell =   28.968433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031567

  Atom   12 charge in wigner seitz cell =   28.968433
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031567

  Atom   13 charge in wigner seitz cell =   28.968428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.031572

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:25:00:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:00:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:00:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:00:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:25:00:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:00:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:00:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:00:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:25:01:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:01:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:01:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:01:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:01:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:01:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  1.0472D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.5189D-02
      rms-error for atom  2 :v+ + v- =  8.7781D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.3525D-02
      rms-error for atom  3 :v+ + v- =  8.7776D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.3527D-02
      rms-error for atom  4 :v+ + v- =  8.7776D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.3527D-02
      rms-error for atom  5 :v+ + v- =  8.7776D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.3527D-02
      rms-error for atom  6 :v+ + v- =  8.7781D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.3525D-02
      rms-error for atom  7 :v+ + v- =  8.7776D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.3527D-02
      rms-error for atom  8 :v+ + v- =  8.7776D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.3527D-02
      rms-error for atom  9 :v+ + v- =  8.7781D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.3525D-02
      rms-error for atom 10 :v+ + v- =  8.7776D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.3527D-02
      rms-error for atom 11 :v+ + v- =  8.7776D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.3527D-02
      rms-error for atom 12 :v+ + v- =  8.7776D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.3527D-02
      rms-error for atom 13 :v+ + v- =  8.7781D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.3525D-02
      ITERATION   1 average rms-error : v+ + v- =  3.4819D-02
10.11.2023 12:25:01:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:01:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.4870266315094868E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.0759260449217987E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.6705345110627676E-017
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.9364223107645612E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.0474896945098731E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   9.0525339161262669E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.6243890046584369E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.5587850055665464E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.6757811933440077E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.8219328993326430E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   2.4401907266061306E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.1841012740975997E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   3.0892763577890164E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   5.9035988913570556E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.5910637811268168E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.1904321514055633E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.8522723699147505E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.5522735180452303E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   7.6659206773184227E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   9.9662905929162959E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   9.4954807428064848E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.3122171463524224E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.7526262509475214E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.4363572970106375E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   4.6064849358443257E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.5647148228281297E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.3937345556031190E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.8369876508452582E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.6960798216038359E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.9135380915991243E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.6960798216120552E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.0726926398850017E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.3937345555727570E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.8241374778065346E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.6779374172878668E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.5592041198994679E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.9234139109517288E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.4391368242099755E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   7.3787663984701133E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   7.3592924414633180E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   7.6883248935635190E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.5015080211911026E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.1192310851993467E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.4725433600917844E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.4774793420297385E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.5014064510827088E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.3805207822447630E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.6401208953383378E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.3577411873477008E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.0265874721285582E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.7414388529810169E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.1423240390212446E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.2356931265637391E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.0556824417227796E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.8369598101048548E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   8.1557963342019746E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2583584704499686E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.9978410069520249E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.3292820100212848E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.3009799530127774E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.5234435678175783E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.4725433600870139E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.3200715414136503E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.4774793420295998E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.1423240390208543E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.3773534688766214E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.0265874721319225E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.3577411873413387E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   5.2397134147419548E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.7414388529655410E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.3715406431774093E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.5663995733619498E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.3292820100333531E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.3782537722022427E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2583584705949772E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.2876956785068056E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.9978410069517723E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.1632548996056012E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.2622465885117708E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.0061904751073939E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.9270070958938176E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.4725433600940167E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.4774793420280212E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.3578690758598232E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.6048657461821771E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.3776135269265717E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.3577411873479979E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.0265874721289409E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.7414388529809660E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.1423240390202688E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   4.7630522487657288E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.4981970589391797E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.0376192644855416E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.9204156344248214E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2583584704500253E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.9978410069519116E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.3292820100212507E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   4.8158718071147791E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.4629862723899446E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.8432404918722741E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.0725072231563811E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.3937345556030702E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.6077652594319878E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.6960798216044528E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   5.0526343204879165E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.6960798216131828E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.0597067847097309E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.3937345555730790E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.8198996552579252E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   6.1479018508021176E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.5592041198994137E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   7.6698756699976222E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   8.4429240815838228E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.9056981018393254E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.8675129684351324E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.9437674608733358E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.0439710193873471E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.4725433600887822E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.1353009249664310E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.4774793420285654E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.1423240390201398E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.4303354320019542E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.0265874721323290E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.3577411873418396E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   3.7010830431886364E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.7414388529654153E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.3709746175138908E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.8844524445352781E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.3292820100333178E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.1545712558089450E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2583584705950254E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.6772335512154298E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.9978410069517213E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.4737273343519837E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.9416195951558475E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.0588963970346001E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.4725433600864284E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   6.2669472830195197E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.4774793420289666E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.1423240390204173E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.6461747383294648E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.0265874721320320E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.3577411873415989E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.9397466345030514E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.7414388529652646E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   6.4537357122722322E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.6551878997041375E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.3292820100333244E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.3500847500642169E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2583584705949276E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   6.4253208457987717E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.9978410069516438E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   7.4045167776499199E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   6.5628162058558377E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.4233636059397141E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   7.0492594630429674E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.0556217188794071E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.3937345556032187E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.9916478424562550E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.6960798216046035E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   6.9544351538086293E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.6960798216124705E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   2.9410314918126017E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.3937345555727190E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.8186638673894786E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.1015005632234381E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.5592041198994180E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.4068767656256394E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.9801480028455373E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   5.9711484875127329E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.4150411744151863E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.0650087793986907E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.2133803713201537E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1832982676665190E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.4725433600916228E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.4774793420287270E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   7.6474223410570635E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   4.4603386708258096E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   5.4780979599435712E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.3577411873474005E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.0265874721287295E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.7414388529815688E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.1423240390210245E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.6598974799318952E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.4690501305708676E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.5865533421469742E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.9967455512714382E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2583584704500112E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.9978410069522217E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.3292820100213580E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.8074154724977098E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.5456700581195131E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.4725433600887247E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   6.3013662931975628E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.4774793420290208E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.1423240390204585E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   9.7355492696765974E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.0265874721323095E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.3577411873421009E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.1352412103066467E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.7414388529651095E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.2815752770056638E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   4.9278296281431782E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.3292820100332457E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.7152756481632570E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2583584705949937E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   7.3177503711859074E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.9978410069515912E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.1768736053938998E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.0241556781811728E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   9.2710404939938431E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1676558606545058E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.4725433600941967E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.4774793420296865E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.2642259198809815E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.9799624081395130E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.5680623570892963E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.3577411873478851E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.0265874721287902E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.7414388529814181E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.1423240390204694E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   5.3762080452430386E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.8265235088138881E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   8.5487057461043503E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   8.8134326724035386E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2583584704500632E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.9978410069522461E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.3292820100212762E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.2624964133954608E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.3652363689981385E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.8726027068912604E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.2730977162002342E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.3937345556030604E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.9074833009947061E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.6960798216038782E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.4233462267647178E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.6960798216124054E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   2.9166106651572805E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.3937345555730497E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.8144644878422445E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.1264264163434265E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.5592041198994435E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.0609467724695879E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   7.7515921274096633E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.8893943384435128E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.6532379033405769E-017
10.11.2023 12:25:01:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:01:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:01:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:01:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.50396031 p =  -472.08058456

       valence  contribution :  s =    -0.42104605 p =    -0.28385078
                                d =    -5.39981199
                                ns      0.00128983
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2061.68796387
                                   band energy per atom :   -6.1034189933

     coulomb  contribution :   0   1543.72130986  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000179
     --------------------------------------------------------------------
     tot. coulomb contribution :   1543.72131165

     ex.-cor. contribution :   0   -137.89819530  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00175144
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.89644387

     eff. pot. contribution     :  -2935.81600875
     total double counting contribution                 :  -1529.99114097

   Total contribution of atom  1 = -3591.67910484
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36065269 p =  -429.16424885

       valence  contribution :  s =    -0.28569672 p =    -0.20025606
                                d =    -1.88022789
                                ns      0.00154286
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88953935
                                   band energy per atom :   -2.3646378123

     coulomb  contribution :   0   1423.49636848  1     -0.00032327
                               2      0.00000473  3      0.00000899
                               4      0.00003812
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49609705

     ex.-cor. contribution :   0   -130.10073985  1     -0.00013032
                               2     -0.00001012  3      0.00000026
                               4      0.00211088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09876915

     eff. pot. contribution     :  -2702.98545085
     total double counting contribution                 :  -1409.58812295

   Total contribution of atom  2 = -3309.47766230
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36063087 p =  -429.16420995

       valence  contribution :  s =    -0.28569974 p =    -0.20025287
                                d =    -1.88021279
                                ns      0.00154285
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88946336
                                   band energy per atom :   -2.3646225462

     coulomb  contribution :   0   1423.49617171  1     -0.00032329
                               2      0.00000473  3      0.00000899
                               4      0.00003813
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49590027

     ex.-cor. contribution :   0   -130.10072720  1     -0.00013032
                               2     -0.00001013  3      0.00000026
                               4      0.00211094
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09875645

     eff. pot. contribution     :  -2702.98534461
     total double counting contribution                 :  -1409.58820078

   Total contribution of atom  3 = -3309.47766414
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36063087 p =  -429.16420995

       valence  contribution :  s =    -0.28569974 p =    -0.20025287
                                d =    -1.88021279
                                ns      0.00154285
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88946336
                                   band energy per atom :   -2.3646225462

     coulomb  contribution :   0   1423.49617171  1     -0.00032329
                               2      0.00000473  3      0.00000899
                               4      0.00003813
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49590027

     ex.-cor. contribution :   0   -130.10072720  1     -0.00013032
                               2     -0.00001013  3      0.00000026
                               4      0.00211094
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09875645

     eff. pot. contribution     :  -2702.98534461
     total double counting contribution                 :  -1409.58820078

   Total contribution of atom  4 = -3309.47766414
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36063087 p =  -429.16420995

       valence  contribution :  s =    -0.28569974 p =    -0.20025287
                                d =    -1.88021279
                                ns      0.00154285
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88946336
                                   band energy per atom :   -2.3646225462

     coulomb  contribution :   0   1423.49617171  1     -0.00032329
                               2      0.00000473  3      0.00000899
                               4      0.00003813
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49590027

     ex.-cor. contribution :   0   -130.10072720  1     -0.00013032
                               2     -0.00001013  3      0.00000026
                               4      0.00211094
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09875645

     eff. pot. contribution     :  -2702.98534461
     total double counting contribution                 :  -1409.58820078

   Total contribution of atom  5 = -3309.47766414
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36065269 p =  -429.16424885

       valence  contribution :  s =    -0.28569672 p =    -0.20025606
                                d =    -1.88022789
                                ns      0.00154286
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88953935
                                   band energy per atom :   -2.3646378123

     coulomb  contribution :   0   1423.49636848  1     -0.00032327
                               2      0.00000473  3      0.00000899
                               4      0.00003812
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49609705

     ex.-cor. contribution :   0   -130.10073985  1     -0.00013032
                               2     -0.00001012  3      0.00000026
                               4      0.00211088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09876915

     eff. pot. contribution     :  -2702.98545085
     total double counting contribution                 :  -1409.58812295

   Total contribution of atom  6 = -3309.47766230
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36063087 p =  -429.16420995

       valence  contribution :  s =    -0.28569974 p =    -0.20025287
                                d =    -1.88021279
                                ns      0.00154285
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88946336
                                   band energy per atom :   -2.3646225462

     coulomb  contribution :   0   1423.49617171  1     -0.00032329
                               2      0.00000473  3      0.00000899
                               4      0.00003813
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49590027

     ex.-cor. contribution :   0   -130.10072720  1     -0.00013032
                               2     -0.00001013  3      0.00000026
                               4      0.00211094
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09875645

     eff. pot. contribution     :  -2702.98534461
     total double counting contribution                 :  -1409.58820078

   Total contribution of atom  7 = -3309.47766414
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36063087 p =  -429.16420995

       valence  contribution :  s =    -0.28569974 p =    -0.20025287
                                d =    -1.88021279
                                ns      0.00154285
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88946336
                                   band energy per atom :   -2.3646225462

     coulomb  contribution :   0   1423.49617171  1     -0.00032329
                               2      0.00000473  3      0.00000899
                               4      0.00003813
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49590027

     ex.-cor. contribution :   0   -130.10072720  1     -0.00013032
                               2     -0.00001013  3      0.00000026
                               4      0.00211094
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09875645

     eff. pot. contribution     :  -2702.98534461
     total double counting contribution                 :  -1409.58820078

   Total contribution of atom  8 = -3309.47766414
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36065269 p =  -429.16424885

       valence  contribution :  s =    -0.28569672 p =    -0.20025606
                                d =    -1.88022789
                                ns      0.00154286
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88953935
                                   band energy per atom :   -2.3646378123

     coulomb  contribution :   0   1423.49636848  1     -0.00032327
                               2      0.00000473  3      0.00000899
                               4      0.00003812
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49609705

     ex.-cor. contribution :   0   -130.10073985  1     -0.00013032
                               2     -0.00001012  3      0.00000026
                               4      0.00211088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09876915

     eff. pot. contribution     :  -2702.98545085
     total double counting contribution                 :  -1409.58812295

   Total contribution of atom  9 = -3309.47766230
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36063087 p =  -429.16420995

       valence  contribution :  s =    -0.28569974 p =    -0.20025287
                                d =    -1.88021279
                                ns      0.00154285
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88946336
                                   band energy per atom :   -2.3646225462

     coulomb  contribution :   0   1423.49617171  1     -0.00032329
                               2      0.00000473  3      0.00000899
                               4      0.00003813
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49590027

     ex.-cor. contribution :   0   -130.10072720  1     -0.00013032
                               2     -0.00001013  3      0.00000026
                               4      0.00211094
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09875645

     eff. pot. contribution     :  -2702.98534461
     total double counting contribution                 :  -1409.58820078

   Total contribution of atom 10 = -3309.47766414
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36063087 p =  -429.16420995

       valence  contribution :  s =    -0.28569974 p =    -0.20025287
                                d =    -1.88021279
                                ns      0.00154285
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88946336
                                   band energy per atom :   -2.3646225462

     coulomb  contribution :   0   1423.49617171  1     -0.00032329
                               2      0.00000473  3      0.00000899
                               4      0.00003813
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49590027

     ex.-cor. contribution :   0   -130.10072720  1     -0.00013032
                               2     -0.00001013  3      0.00000026
                               4      0.00211094
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09875645

     eff. pot. contribution     :  -2702.98534461
     total double counting contribution                 :  -1409.58820078

   Total contribution of atom 11 = -3309.47766414
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36063087 p =  -429.16420995

       valence  contribution :  s =    -0.28569974 p =    -0.20025287
                                d =    -1.88021279
                                ns      0.00154285
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88946336
                                   band energy per atom :   -2.3646225462

     coulomb  contribution :   0   1423.49617171  1     -0.00032329
                               2      0.00000473  3      0.00000899
                               4      0.00003813
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49590027

     ex.-cor. contribution :   0   -130.10072720  1     -0.00013032
                               2     -0.00001013  3      0.00000026
                               4      0.00211094
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09875645

     eff. pot. contribution     :  -2702.98534461
     total double counting contribution                 :  -1409.58820078

   Total contribution of atom 12 = -3309.47766414
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.36065269 p =  -429.16424885

       valence  contribution :  s =    -0.28569672 p =    -0.20025606
                                d =    -1.88022789
                                ns      0.00154286
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.88953935
                                   band energy per atom :   -2.3646378123

     coulomb  contribution :   0   1423.49636848  1     -0.00032327
                               2      0.00000473  3      0.00000899
                               4      0.00003812
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49609705

     ex.-cor. contribution :   0   -130.10073985  1     -0.00013032
                               2     -0.00001012  3      0.00000026
                               4      0.00211088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09876915

     eff. pot. contribution     :  -2702.98545085
     total double counting contribution                 :  -1409.58812295

   Total contribution of atom 13 = -3309.47766230
                                   sum of band energies :  -34.4789506117
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.41106717
                                eV  :  -589204.76189772
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:25:01:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:25:01:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1187.2736946415505     
 Born           1   2.1331492585800461E-002
 Born           2   2.9411947260878928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   126.75924684182998     
 Born           1   4.6825345743623535E-002
 Born           2   1.4213529922581236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8434099357776068     
 Born           1   4.3144865731536725E-002
 Born           2   1.2255701591920980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8429944679132824     
 Born           1   4.3144865731796364E-002
 Born           2   1.2255701591887749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.683023144723949     
 Born           1   4.3144865731542449E-002
 Born           2   1.2255701591832398E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8437860611912660     
 Born           1   4.6825345743617353E-002
 Born           2   1.4213529922161224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.682894230337524     
 Born           1   4.3144865731800264E-002
 Born           2   1.2255701592568652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.683023144718112     
 Born           1   4.3144865731790327E-002
 Born           2   1.2255701591465834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.682983578835103     
 Born           1   4.6825345743631980E-002
 Born           2   1.4213529921928232E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8434099357778209     
 Born           1   4.3144865731537863E-002
 Born           2   1.2255701592331944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.683023144721226     
 Born           1   4.3144865731832752E-002
 Born           2   1.2255701590947504E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8429944679122761     
 Born           1   4.3144865731540499E-002
 Born           2   1.2255701591273654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8437860611913122     
 Born           1   4.6825345743606230E-002
 Born           2   1.4213529923872293E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1238.0264754871032     
 Born           1   2.1331492585800461E-002
 Born           2   2.9411947260878928E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   126.75924684182998     
 Born           1   4.6825345743623535E-002
 Born           2   1.4213529922581236E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8434099357776068     
 Born           1   4.3144865731536725E-002
 Born           2   1.2255701591920980E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8429944679132824     
 Born           1   4.3144865731796364E-002
 Born           2   1.2255701591887749E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.683023144723949     
 Born           1   4.3144865731542449E-002
 Born           2   1.2255701591832398E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8437860611912660     
 Born           1   4.6825345743617353E-002
 Born           2   1.4213529922161224E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.682894230337524     
 Born           1   4.3144865731800264E-002
 Born           2   1.2255701592568652E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.683023144718112     
 Born           1   4.3144865731790327E-002
 Born           2   1.2255701591465834E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.682983578835103     
 Born           1   4.6825345743631980E-002
 Born           2   1.4213529921928232E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8434099357778209     
 Born           1   4.3144865731537863E-002
 Born           2   1.2255701592331944E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.683023144721226     
 Born           1   4.3144865731832752E-002
 Born           2   1.2255701590947504E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8429944679122761     
 Born           1   4.3144865731540499E-002
 Born           2   1.2255701591273654E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8437860611913122     
 Born           1   4.6825345743606230E-002
 Born           2   1.4213529923872293E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   106.85682234822652     
 Born           1   2.0663226274648640E-002
 Born           2   2.8368634173288512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   120.05553591963425     
 Born           1   4.6388834186659782E-002
 Born           2   1.4064002956390794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8288281457597959     
 Born           1   4.2745435763171115E-002
 Born           2   1.2127005561169252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8284137279877672     
 Born           1   4.2745435763450967E-002
 Born           2   1.2127005559463203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.653871584546723     
 Born           1   4.2745435763180767E-002
 Born           2   1.2127005559992745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8292034088196463     
 Born           1   4.6388834186660385E-002
 Born           2   1.4064002954569205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.653743140796784     
 Born           1   4.2745435763442328E-002
 Born           2   1.2127005560805964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.653871584540894     
 Born           1   4.2745435763437915E-002
 Born           2   1.2127005561634234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.653832207186653     
 Born           1   4.6388834186673882E-002
 Born           2   1.4064002956204222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8288281457600117     
 Born           1   4.2745435763177422E-002
 Born           2   1.2127005562144008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.653871584543992     
 Born           1   4.2745435763455811E-002
 Born           2   1.2127005559933936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8284137279867645     
 Born           1   4.2745435763164696E-002
 Born           2   1.2127005562238011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8292034088196756     
 Born           1   4.6388834186662349E-002
 Born           2   1.4064002955676538E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1216.4942638821703     
 Born           1   2.0663226274648640E-002
 Born           2   2.8368634173288512E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   120.05553591963425     
 Born           1   4.6388834186659782E-002
 Born           2   1.4064002956390794E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8288281457597959     
 Born           1   4.2745435763171115E-002
 Born           2   1.2127005561169252E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8284137279877672     
 Born           1   4.2745435763450967E-002
 Born           2   1.2127005559463203E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.653871584546723     
 Born           1   4.2745435763180767E-002
 Born           2   1.2127005559992745E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8292034088196463     
 Born           1   4.6388834186660385E-002
 Born           2   1.4064002954569205E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.653743140796784     
 Born           1   4.2745435763442328E-002
 Born           2   1.2127005560805964E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.653871584540894     
 Born           1   4.2745435763437915E-002
 Born           2   1.2127005561634234E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.653832207186653     
 Born           1   4.6388834186673882E-002
 Born           2   1.4064002956204222E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8288281457600117     
 Born           1   4.2745435763177422E-002
 Born           2   1.2127005562144008E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.653871584543992     
 Born           1   4.2745435763455811E-002
 Born           2   1.2127005559933936E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8284137279867645     
 Born           1   4.2745435763164696E-002
 Born           2   1.2127005562238011E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8292034088196756     
 Born           1   4.6388834186662349E-002
 Born           2   1.4064002955676538E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   81.274493373096533     
 Born           1   1.9432861280334383E-002
 Born           2   2.6450763553629130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.39275368013141     
 Born           1   4.5474726090311959E-002
 Born           2   1.3752302944163968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7996111310778291     
 Born           1   4.1909816939803529E-002
 Born           2   1.1859127979002766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7991988204511173     
 Born           1   4.1909816940071974E-002
 Born           2   1.1859127978359675E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.595460341234734     
 Born           1   4.1909816939810600E-002
 Born           2   1.1859127978309872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7999846653640654     
 Born           1   4.5474726090320224E-002
 Born           2   1.3752302942559886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.595332815159439     
 Born           1   4.1909816940076637E-002
 Born           2   1.1859127977481072E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.595460341228939     
 Born           1   4.1909816940064390E-002
 Born           2   1.1859127978403713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.595421343805636     
 Born           1   4.5474726090323915E-002
 Born           2   1.3752302942698612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7996111310780467     
 Born           1   4.1909816939803467E-002
 Born           2   1.1859127978557270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.595460341232016     
 Born           1   4.1909816940070947E-002
 Born           2   1.1859127978353928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7991988204501190     
 Born           1   4.1909816939821563E-002
 Born           2   1.1859127978665720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7999846653641045     
 Born           1   4.5474726090326434E-002
 Born           2   1.3752302942468056E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1177.3678716864879     
 Born           1   1.9432861280334383E-002
 Born           2   2.6450763553629130E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.39275368013141     
 Born           1   4.5474726090311959E-002
 Born           2   1.3752302944163968E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7996111310778291     
 Born           1   4.1909816939803529E-002
 Born           2   1.1859127979002766E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7991988204511173     
 Born           1   4.1909816940071974E-002
 Born           2   1.1859127978359675E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.595460341234734     
 Born           1   4.1909816939810600E-002
 Born           2   1.1859127978309872E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7999846653640654     
 Born           1   4.5474726090320224E-002
 Born           2   1.3752302942559886E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.595332815159439     
 Born           1   4.1909816940076637E-002
 Born           2   1.1859127977481072E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.595460341228939     
 Born           1   4.1909816940064390E-002
 Born           2   1.1859127978403713E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.595421343805636     
 Born           1   4.5474726090323915E-002
 Born           2   1.3752302942698612E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7996111310780467     
 Born           1   4.1909816939803467E-002
 Born           2   1.1859127978557270E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.595460341232016     
 Born           1   4.1909816940070947E-002
 Born           2   1.1859127978353928E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7991988204501190     
 Born           1   4.1909816939821563E-002
 Born           2   1.1859127978665720E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7999846653641045     
 Born           1   4.5474726090326434E-002
 Born           2   1.3752302942468056E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   93.793785153729758     
 Born           1   1.9035166251730410E-002
 Born           2   2.5834810914761166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   103.49870552522378     
 Born           1   4.5147989826607796E-002
 Born           2   1.3643890611782905E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7854317911678868     
 Born           1   4.1610717712679296E-002
 Born           2   1.1765855410700556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7850204418078457     
 Born           1   4.1610717712927348E-002
 Born           2   1.1765855411754394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.567110855732063     
 Born           1   4.1610717712661796E-002
 Born           2   1.1765855411550189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7858044418023225     
 Born           1   4.5147989826639791E-002
 Born           2   1.3643890608330760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.566983628420180     
 Born           1   4.1610717712929179E-002
 Born           2   1.1765855411990696E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.567110855726286     
 Born           1   4.1610717712916134E-002
 Born           2   1.1765855413802598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.567071936525181     
 Born           1   4.5147989826615997E-002
 Born           2   1.3643890610524670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7854317911681017     
 Born           1   4.1610717712663579E-002
 Born           2   1.1765855412630161E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.567110855729354     
 Born           1   4.1610717712928888E-002
 Born           2   1.1765855411913577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7850204418068367     
 Born           1   4.1610717712686207E-002
 Born           2   1.1765855411413583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7858044418023651     
 Born           1   4.5147989826605651E-002
 Born           2   1.3643890612070151E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1164.1629311740064     
 Born           1   1.9035166251730410E-002
 Born           2   2.5834810914761166E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   103.49870552522378     
 Born           1   4.5147989826607796E-002
 Born           2   1.3643890611782905E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7854317911678868     
 Born           1   4.1610717712679296E-002
 Born           2   1.1765855410700556E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7850204418078457     
 Born           1   4.1610717712927348E-002
 Born           2   1.1765855411754394E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.567110855732063     
 Born           1   4.1610717712661796E-002
 Born           2   1.1765855411550189E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7858044418023225     
 Born           1   4.5147989826639791E-002
 Born           2   1.3643890608330760E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.566983628420180     
 Born           1   4.1610717712929179E-002
 Born           2   1.1765855411990696E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.567110855726286     
 Born           1   4.1610717712916134E-002
 Born           2   1.1765855413802598E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.567071936525181     
 Born           1   4.5147989826615997E-002
 Born           2   1.3643890610524670E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7854317911681017     
 Born           1   4.1610717712663579E-002
 Born           2   1.1765855412630161E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.567110855729354     
 Born           1   4.1610717712928888E-002
 Born           2   1.1765855411913577E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7850204418068367     
 Born           1   4.1610717712686207E-002
 Born           2   1.1765855411413583E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7858044418023651     
 Born           1   4.5147989826605651E-002
 Born           2   1.3643890612070151E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   104.16407723016948     
 Born           1   1.9072783072890346E-002
 Born           2   2.5921998527158163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   105.06533839502092     
 Born           1   4.5210756665634906E-002
 Born           2   1.3678322962500564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7689068197767988     
 Born           1   4.1665883345540236E-002
 Born           2   1.1794846746339482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7684963968689411     
 Born           1   4.1665883345800403E-002
 Born           2   1.1794846747137024E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.534065909525868     
 Born           1   4.1665883345543248E-002
 Born           2   1.1794846745980330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7692783040730857     
 Born           1   4.5210756665602210E-002
 Born           2   1.3678322962074860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.533938574117697     
 Born           1   4.1665883345800098E-002
 Born           2   1.1794846746077081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.534065909520093     
 Born           1   4.1665883345805156E-002
 Born           2   1.1794846747085820E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.534026750634556     
 Born           1   4.5210756665587375E-002
 Born           2   1.3678322962788869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7689068197770155     
 Born           1   4.1665883345521196E-002
 Born           2   1.1794846748606591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.534065909523173     
 Born           1   4.1665883345795518E-002
 Born           2   1.1794846746868800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7684963968679517     
 Born           1   4.1665883345538141E-002
 Born           2   1.1794846747171125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7692783040731204     
 Born           1   4.5210756665598387E-002
 Born           2   1.3678322963045001E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1161.8437034207413     
 Born           1   1.9072783072890346E-002
 Born           2   2.5921998527158163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   105.06533839502092     
 Born           1   4.5210756665634906E-002
 Born           2   1.3678322962500564E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7689068197767988     
 Born           1   4.1665883345540236E-002
 Born           2   1.1794846746339482E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7684963968689411     
 Born           1   4.1665883345800403E-002
 Born           2   1.1794846747137024E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.534065909525868     
 Born           1   4.1665883345543248E-002
 Born           2   1.1794846745980330E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7692783040730857     
 Born           1   4.5210756665602210E-002
 Born           2   1.3678322962074860E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.533938574117697     
 Born           1   4.1665883345800098E-002
 Born           2   1.1794846746077081E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.534065909520093     
 Born           1   4.1665883345805156E-002
 Born           2   1.1794846747085820E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.534026750634556     
 Born           1   4.5210756665587375E-002
 Born           2   1.3678322962788869E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7689068197770155     
 Born           1   4.1665883345521196E-002
 Born           2   1.1794846748606591E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.534065909523173     
 Born           1   4.1665883345795518E-002
 Born           2   1.1794846746868800E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7684963968679517     
 Born           1   4.1665883345538141E-002
 Born           2   1.1794846747171125E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7692783040731204     
 Born           1   4.5210756665598387E-002
 Born           2   1.3678322963045001E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   106.49508460546700     
 Born           1   1.9141708582308785E-002
 Born           2   2.6081385073606831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.95597346831475     
 Born           1   4.5326439183181529E-002
 Born           2   1.3741233132081730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7395288208765178     
 Born           1   4.1767653423232506E-002
 Born           2   1.1847828802233997E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7391200458716272     
 Born           1   4.1767653423512303E-002
 Born           2   1.1847828801241185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.475318807006687     
 Born           1   4.1767653423223881E-002
 Born           2   1.1847828801911680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7398982318141467     
 Born           1   4.5326439183186858E-002
 Born           2   1.3741233129734172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.475191280654213     
 Born           1   4.1767653423501173E-002
 Born           2   1.1847828801940486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.475318807000932     
 Born           1   4.1767653423509285E-002
 Born           2   1.1847828802209947E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.475279223018767     
 Born           1   4.5326439183160386E-002
 Born           2   1.3741233131671224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7395288208767274     
 Born           1   4.1767653423222022E-002
 Born           2   1.1847828803547722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.475318807004005     
 Born           1   4.1767653423495074E-002
 Born           2   1.1847828802135950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7391200458706484     
 Born           1   4.1767653423235171E-002
 Born           2   1.1847828802525584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7398982318141822     
 Born           1   4.5326439183177657E-002
 Born           2   1.3741233130507873E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1157.7233696259975     
 Born           1   1.9141708582308785E-002
 Born           2   2.6081385073606831E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.95597346831475     
 Born           1   4.5326439183181529E-002
 Born           2   1.3741233132081730E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7395288208765178     
 Born           1   4.1767653423232506E-002
 Born           2   1.1847828802233997E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7391200458716272     
 Born           1   4.1767653423512303E-002
 Born           2   1.1847828801241185E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.475318807006687     
 Born           1   4.1767653423223881E-002
 Born           2   1.1847828801911680E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7398982318141467     
 Born           1   4.5326439183186858E-002
 Born           2   1.3741233129734172E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.475191280654213     
 Born           1   4.1767653423501173E-002
 Born           2   1.1847828801940486E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.475318807000932     
 Born           1   4.1767653423509285E-002
 Born           2   1.1847828802209947E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.475279223018767     
 Born           1   4.5326439183160386E-002
 Born           2   1.3741233131671224E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7395288208767274     
 Born           1   4.1767653423222022E-002
 Born           2   1.1847828803547722E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.475318807004005     
 Born           1   4.1767653423495074E-002
 Born           2   1.1847828802135950E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7391200458706484     
 Born           1   4.1767653423235171E-002
 Born           2   1.1847828802525584E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7398982318141822     
 Born           1   4.5326439183177657E-002
 Born           2   1.3741233130507873E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   110.46662960867488     
 Born           1   1.9243927849753036E-002
 Born           2   2.6317153059414456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   112.29955879395889     
 Born           1   4.5499821491040759E-002
 Born           2   1.3834304825759592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6978824171033171     
 Born           1   4.1920398455166291E-002
 Born           2   1.1926241402800025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6974759800158905     
 Born           1   4.1920398455426840E-002
 Born           2   1.1926241401186078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.392038635471520     
 Born           1   4.1920398455177033E-002
 Born           2   1.1926241402352488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6982488891352947     
 Born           1   4.5499821491039462E-002
 Born           2   1.3834304826370036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.391910841024114     
 Born           1   4.1920398455435250E-002
 Born           2   1.1926241400271136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.392038635465806     
 Born           1   4.1920398455413489E-002
 Born           2   1.1926241400930767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.391998451006232     
 Born           1   4.5499821491051487E-002
 Born           2   1.3834304826324813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6978824171035276     
 Born           1   4.1920398455174354E-002
 Born           2   1.1926241401397366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.392038635468868     
 Born           1   4.1920398455435832E-002
 Born           2   1.1926241397620765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6974759800149197     
 Born           1   4.1920398455160872E-002
 Born           2   1.1926241401376428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6982488891353364     
 Born           1   4.5499821491047240E-002
 Born           2   1.3834304827733569E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1151.8790464096521     
 Born           1   1.9243927849753036E-002
 Born           2   2.6317153059414456E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   112.29955879395889     
 Born           1   4.5499821491040759E-002
 Born           2   1.3834304825759592E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6978824171033171     
 Born           1   4.1920398455166291E-002
 Born           2   1.1926241402800025E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6974759800158905     
 Born           1   4.1920398455426840E-002
 Born           2   1.1926241401186078E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.392038635471520     
 Born           1   4.1920398455177033E-002
 Born           2   1.1926241402352488E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6982488891352947     
 Born           1   4.5499821491039462E-002
 Born           2   1.3834304826370036E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.391910841024114     
 Born           1   4.1920398455435250E-002
 Born           2   1.1926241400271136E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.392038635465806     
 Born           1   4.1920398455413489E-002
 Born           2   1.1926241400930767E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.391998451006232     
 Born           1   4.5499821491051487E-002
 Born           2   1.3834304826324813E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6978824171035276     
 Born           1   4.1920398455174354E-002
 Born           2   1.1926241401397366E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.392038635468868     
 Born           1   4.1920398455435832E-002
 Born           2   1.1926241397620765E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6974759800149197     
 Born           1   4.1920398455160872E-002
 Born           2   1.1926241401376428E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6982488891353364     
 Born           1   4.5499821491047240E-002
 Born           2   1.3834304827733569E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   116.34144389131642     
 Born           1   1.9381832212166935E-002
 Born           2   2.6634774840609571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   118.29182677351336     
 Born           1   4.5737844876691726E-002
 Born           2   1.3959992853952092E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6447952107607540     
 Born           1   4.2130457595606879E-002
 Born           2   1.2032183303725376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6443917568657946     
 Born           1   4.2130457595853529E-002
 Born           2   1.2032183304866968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.285880371542577     
 Born           1   4.2130457595599136E-002
 Born           2   1.2032183305548610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6451579369671441     
 Born           1   4.5737844876690935E-002
 Born           2   1.3959992853984567E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.285752239506790     
 Born           1   4.2130457595857831E-002
 Born           2   1.2032183304572084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.285880371536896     
 Born           1   4.2130457595875047E-002
 Born           2   1.2032183302971715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.285839425098059     
 Born           1   4.5737844876694057E-002
 Born           2   1.3959992856291500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6447952107609645     
 Born           1   4.2130457595589900E-002
 Born           2   1.2032183305117562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.285880371539958     
 Born           1   4.2130457595871161E-002
 Born           2   1.2032183304672026E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6443917568648603     
 Born           1   4.2130457595613034E-002
 Born           2   1.2032183302239552E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6451579369671752     
 Born           1   4.5737844876701773E-002
 Born           2   1.3959992855434175E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1144.3956178212241     
 Born           1   1.9381832212166935E-002
 Born           2   2.6634774840609571E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   118.29182677351336     
 Born           1   4.5737844876691726E-002
 Born           2   1.3959992853952092E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6447952107607540     
 Born           1   4.2130457595606879E-002
 Born           2   1.2032183303725376E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6443917568657946     
 Born           1   4.2130457595853529E-002
 Born           2   1.2032183304866968E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.285880371542577     
 Born           1   4.2130457595599136E-002
 Born           2   1.2032183305548610E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6451579369671441     
 Born           1   4.5737844876690935E-002
 Born           2   1.3959992853984567E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.285752239506790     
 Born           1   4.2130457595857831E-002
 Born           2   1.2032183304572084E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.285880371536896     
 Born           1   4.2130457595875047E-002
 Born           2   1.2032183302971715E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.285839425098059     
 Born           1   4.5737844876694057E-002
 Born           2   1.3959992856291500E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6447952107609645     
 Born           1   4.2130457595589900E-002
 Born           2   1.2032183305117562E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.285880371539958     
 Born           1   4.2130457595871161E-002
 Born           2   1.2032183304672026E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6443917568648603     
 Born           1   4.2130457595613034E-002
 Born           2   1.2032183302239552E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6451579369671752     
 Born           1   4.5737844876701773E-002
 Born           2   1.3959992855434175E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   124.46004681996287     
 Born           1   1.9557517238490717E-002
 Born           2   2.7040148896164260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   126.20623169583259     
 Born           1   4.6049692764742967E-002
 Born           2   1.4121577359784080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6389004258620341     
 Born           1   4.2406212048351967E-002
 Born           2   1.2168457668295169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5809040119471813     
 Born           1   4.2406212048641194E-002
 Born           2   1.2168457669584084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.285773218777171     
 Born           1   4.2406212048359343E-002
 Born           2   1.2168457668418574E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6468728055147110     
 Born           1   4.6049692764718493E-002
 Born           2   1.4121577360548453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.158788577297056     
 Born           1   4.2406212048639827E-002
 Born           2   1.2168457670328714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.285773218767723     
 Born           1   4.2406212048648931E-002
 Born           2   1.2168457669717748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.158875254403382     
 Born           1   4.6049692764718805E-002
 Born           2   1.4121577360753503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6389004258622419     
 Born           1   4.2406212048356498E-002
 Born           2   1.2168457673380341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.285773218779708     
 Born           1   4.2406212048625415E-002
 Born           2   1.2168457672180419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5809040119462612     
 Born           1   4.2406212048357900E-002
 Born           2   1.2168457671184056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6468728055149970     
 Born           1   4.6049692764725508E-002
 Born           2   1.4121577360175507E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1135.3272645532231     
 Born           1   1.9557517238490717E-002
 Born           2   2.7040148896164260E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   126.20623169583259     
 Born           1   4.6049692764742967E-002
 Born           2   1.4121577359784080E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6389004258620341     
 Born           1   4.2406212048351967E-002
 Born           2   1.2168457668295169E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5809040119471813     
 Born           1   4.2406212048641194E-002
 Born           2   1.2168457669584084E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.285773218777171     
 Born           1   4.2406212048359343E-002
 Born           2   1.2168457668418574E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6468728055147110     
 Born           1   4.6049692764718493E-002
 Born           2   1.4121577360548453E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.158788577297056     
 Born           1   4.2406212048639827E-002
 Born           2   1.2168457670328714E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.285773218767723     
 Born           1   4.2406212048648931E-002
 Born           2   1.2168457669717748E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.158875254403382     
 Born           1   4.6049692764718805E-002
 Born           2   1.4121577360753503E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6389004258622419     
 Born           1   4.2406212048356498E-002
 Born           2   1.2168457673380341E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.285773218779708     
 Born           1   4.2406212048625415E-002
 Born           2   1.2168457672180419E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5809040119462612     
 Born           1   4.2406212048357900E-002
 Born           2   1.2168457671184056E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6468728055149970     
 Born           1   4.6049692764725508E-002
 Born           2   1.4121577360175507E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   135.25319503202530     
 Born           1   1.9771438307729174E-002
 Born           2   2.7537813309834221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   136.40506998401474     
 Born           1   4.6446868803460738E-002
 Born           2   1.4323219037209819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6530406219811766     
 Born           1   4.2758151634547367E-002
 Born           2   1.2338618201324656E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5082187699944143     
 Born           1   4.2758151634846073E-002
 Born           2   1.2338618200437551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.314130599919608     
 Born           1   4.2758151634573575E-002
 Born           2   1.2338618199982012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6610899915378088     
 Born           1   4.6446868803493663E-002
 Born           2   1.4323219035589739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.013431699751457     
 Born           1   4.2758151634844567E-002
 Born           2   1.2338618199693200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.314130599910094     
 Born           1   4.2758151634847981E-002
 Born           2   1.2338618201149614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.013517793617289     
 Born           1   4.6446868803494461E-002
 Born           2   1.4323219034930180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6530406219813774     
 Born           1   4.2758151634559149E-002
 Born           2   1.2338618198869282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.314130599922187     
 Born           1   4.2758151634851027E-002
 Born           2   1.2338618197003243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5082187699935323     
 Born           1   4.2758151634565915E-002
 Born           2   1.2338618199107836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6610899915380859     
 Born           1   4.6446868803486481E-002
 Born           2   1.4323219034736019E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1124.6344405976015     
 Born           1   1.9771438307729174E-002
 Born           2   2.7537813309834221E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   136.40506998401474     
 Born           1   4.6446868803460738E-002
 Born           2   1.4323219037209819E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6530406219811766     
 Born           1   4.2758151634547367E-002
 Born           2   1.2338618201324656E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5082187699944143     
 Born           1   4.2758151634846073E-002
 Born           2   1.2338618200437551E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.314130599919608     
 Born           1   4.2758151634573575E-002
 Born           2   1.2338618199982012E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6610899915378088     
 Born           1   4.6446868803493663E-002
 Born           2   1.4323219035589739E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.013431699751457     
 Born           1   4.2758151634844567E-002
 Born           2   1.2338618199693200E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.314130599910094     
 Born           1   4.2758151634847981E-002
 Born           2   1.2338618201149614E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.013517793617289     
 Born           1   4.6446868803494461E-002
 Born           2   1.4323219034930180E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6530406219813774     
 Born           1   4.2758151634559149E-002
 Born           2   1.2338618198869282E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.314130599922187     
 Born           1   4.2758151634851027E-002
 Born           2   1.2338618197003243E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5082187699935323     
 Born           1   4.2758151634565915E-002
 Born           2   1.2338618199107836E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6610899915380859     
 Born           1   4.6446868803486481E-002
 Born           2   1.4323219034736019E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   149.24827425395137     
 Born           1   2.0019943301874645E-002
 Born           2   2.8127484310857610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   149.34555387508664     
 Born           1   4.6943268773192798E-002
 Born           2   1.4570019295174217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6731680613576980     
 Born           1   4.3198934523968426E-002
 Born           2   1.2547019200572545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4276589806593973     
 Born           1   4.3198934524261594E-002
 Born           2   1.2547019201614271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.354481090128420     
 Born           1   4.3198934523991699E-002
 Born           2   1.2547019200331530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6813130436282142     
 Born           1   4.6943268773208632E-002
 Born           2   1.4570019294786685E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.852327278513929     
 Born           1   4.3198934524258908E-002
 Born           2   1.2547019202662876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.354481090118842     
 Born           1   4.3198934524259353E-002
 Born           2   1.2547019201142445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.852412724700786     
 Born           1   4.6943268773224731E-002
 Born           2   1.4570019294278105E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6731680613578996     
 Born           1   4.3198934524009386E-002
 Born           2   1.2547019199952365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.354481090131040     
 Born           1   4.3198934524262801E-002
 Born           2   1.2547019198570804E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4276589806585616     
 Born           1   4.3198934523970799E-002
 Born           2   1.2547019200655232E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6813130436284975     
 Born           1   4.6943268773203546E-002
 Born           2   1.4570019295429812E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.0812205224661     
 Born           1   2.0019943301874645E-002
 Born           2   2.8127484310857610E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   149.34555387508664     
 Born           1   4.6943268773192798E-002
 Born           2   1.4570019295174217E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6731680613576980     
 Born           1   4.3198934523968426E-002
 Born           2   1.2547019200572545E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4276589806593973     
 Born           1   4.3198934524261594E-002
 Born           2   1.2547019201614271E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.354481090128420     
 Born           1   4.3198934523991699E-002
 Born           2   1.2547019200331530E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6813130436282142     
 Born           1   4.6943268773208632E-002
 Born           2   1.4570019294786685E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.852327278513929     
 Born           1   4.3198934524258908E-002
 Born           2   1.2547019202662876E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.354481090118842     
 Born           1   4.3198934524259353E-002
 Born           2   1.2547019201142445E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.852412724700786     
 Born           1   4.6943268773224731E-002
 Born           2   1.4570019294278105E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6731680613578996     
 Born           1   4.3198934524009386E-002
 Born           2   1.2547019199952365E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.354481090131040     
 Born           1   4.3198934524262801E-002
 Born           2   1.2547019198570804E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4276589806585616     
 Born           1   4.3198934523970799E-002
 Born           2   1.2547019200655232E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6813130436284975     
 Born           1   4.6943268773203546E-002
 Born           2   1.4570019295429812E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   167.05467085323360     
 Born           1   2.0290898942098175E-002
 Born           2   2.8797627131805500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   165.56752723139289     
 Born           1   4.7555216729934770E-002
 Born           2   1.4868075739414802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7009040250004865     
 Born           1   4.3743412987149378E-002
 Born           2   1.2798861346159648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3405938683532757     
 Born           1   4.3743412987435254E-002
 Born           2   1.2798861345167023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.410070147441644     
 Born           1   4.3743412987124655E-002
 Born           2   1.2798861347015857E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7091661388702288     
 Born           1   4.7555216729931529E-002
 Born           2   1.4868075738898735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.678213532448190     
 Born           1   4.3743412987443046E-002
 Born           2   1.2798861343594933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.410070147431972     
 Born           1   4.3743412987425068E-002
 Born           2   1.2798861345996216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.678298277072257     
 Born           1   4.7555216729948759E-002
 Born           2   1.4868075737964410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7009040250006988     
 Born           1   4.3743412987122809E-002
 Born           2   1.2798861344187864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.410070147444333     
 Born           1   4.3743412987437613E-002
 Born           2   1.2798861345820738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3405938683524674     
 Born           1   4.3743412987149649E-002
 Born           2   1.2798861344175277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7091661388705051     
 Born           1   4.7555216729941459E-002
 Born           2   1.4868075737996229E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.0732254830932     
 Born           1   2.0290898942098175E-002
 Born           2   2.8797627131805500E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   165.56752723139289     
 Born           1   4.7555216729934770E-002
 Born           2   1.4868075739414802E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7009040250004865     
 Born           1   4.3743412987149378E-002
 Born           2   1.2798861346159648E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3405938683532757     
 Born           1   4.3743412987435254E-002
 Born           2   1.2798861345167023E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.410070147441644     
 Born           1   4.3743412987124655E-002
 Born           2   1.2798861347015857E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7091661388702288     
 Born           1   4.7555216729931529E-002
 Born           2   1.4868075738898735E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.678213532448190     
 Born           1   4.3743412987443046E-002
 Born           2   1.2798861343594933E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.410070147431972     
 Born           1   4.3743412987425068E-002
 Born           2   1.2798861345996216E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.678298277072257     
 Born           1   4.7555216729948759E-002
 Born           2   1.4868075737964410E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7009040250006988     
 Born           1   4.3743412987122809E-002
 Born           2   1.2798861344187864E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.410070147444333     
 Born           1   4.3743412987437613E-002
 Born           2   1.2798861345820738E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3405938683524674     
 Born           1   4.3743412987149649E-002
 Born           2   1.2798861344175277E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7091661388705051     
 Born           1   4.7555216729941459E-002
 Born           2   1.4868075737996229E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   189.29694809055326     
 Born           1   2.0556370950443832E-002
 Born           2   2.9514198184971505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   185.63460108306577     
 Born           1   4.8301407353472506E-002
 Born           2   1.5224512955935350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7380478877007457     
 Born           1   4.4408572117214197E-002
 Born           2   1.3100215920348391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2483410542731770     
 Born           1   4.4408572117519529E-002
 Born           2   1.3100215916681771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.484499844941901     
 Born           1   4.4408572117209257E-002
 Born           2   1.3100215920182649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7464519756271955     
 Born           1   4.8301407353472887E-002
 Born           2   1.5224512954833546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.493725510646083     
 Born           1   4.4408572117506935E-002
 Born           2   1.3100215916318837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.484499844932110     
 Born           1   4.4408572117525483E-002
 Born           2   1.3100215916970792E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.493809509392745     
 Born           1   4.8301407353469335E-002
 Born           2   1.5224512954543050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7380478877009491     
 Born           1   4.4408572117197065E-002
 Born           2   1.3100215918500992E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.484499844944668     
 Born           1   4.4408572117513999E-002
 Born           2   1.3100215918031253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2483410542724034     
 Born           1   4.4408572117206668E-002
 Born           2   1.3100215919593228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7464519756274823     
 Born           1   4.8301407353480368E-002
 Born           2   1.5224512955292057E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.4191500409127     
 Born           1   2.0556370950443832E-002
 Born           2   2.9514198184971505E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   185.63460108306577     
 Born           1   4.8301407353472506E-002
 Born           2   1.5224512955935350E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7380478877007457     
 Born           1   4.4408572117214197E-002
 Born           2   1.3100215920348391E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2483410542731770     
 Born           1   4.4408572117519529E-002
 Born           2   1.3100215916681771E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.484499844941901     
 Born           1   4.4408572117209257E-002
 Born           2   1.3100215920182649E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7464519756271955     
 Born           1   4.8301407353472887E-002
 Born           2   1.5224512954833546E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.493725510646083     
 Born           1   4.4408572117506935E-002
 Born           2   1.3100215916318837E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.484499844932110     
 Born           1   4.4408572117525483E-002
 Born           2   1.3100215916970792E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.493809509392745     
 Born           1   4.8301407353469335E-002
 Born           2   1.5224512954543050E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7380478877009491     
 Born           1   4.4408572117197065E-002
 Born           2   1.3100215918500992E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.484499844944668     
 Born           1   4.4408572117513999E-002
 Born           2   1.3100215918031253E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2483410542724034     
 Born           1   4.4408572117206668E-002
 Born           2   1.3100215919593228E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7464519756274823     
 Born           1   4.8301407353480368E-002
 Born           2   1.5224512955292057E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   216.43678228904903     
 Born           1   2.0761667025620802E-002
 Born           2   3.0202875511380926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   209.97753754532269     
 Born           1   4.9202649214085972E-002
 Born           2   1.5647451328007811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7865278447974475     
 Born           1   4.5213285444199960E-002
 Born           2   1.3482840113567224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1520268440820880     
 Born           1   4.5213285444498340E-002
 Born           2   1.3482840118135596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.581630280564005     
 Born           1   4.5213285444191093E-002
 Born           2   1.3482840114447468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7951024565881388     
 Born           1   4.9202649214075189E-002
 Born           2   1.5647451327781061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.301115735427086     
 Born           1   4.5213285444505036E-002
 Born           2   1.3482840117532712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.581630280554071     
 Born           1   4.5213285444507950E-002
 Born           2   1.3482840117546026E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.301198950570663     
 Born           1   4.9202649214082191E-002
 Born           2   1.5647451326303082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7865278447976580     
 Born           1   4.5213285444188976E-002
 Born           2   1.3482840114153991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.581630280566847     
 Born           1   4.5213285444512821E-002
 Born           2   1.3482840117449654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1520268440813606     
 Born           1   4.5213285444181815E-002
 Born           2   1.3482840113952411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7951024565884284     
 Born           1   4.9202649214083481E-002
 Born           2   1.5647451326038022E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1054.0349059070656     
 Born           1   2.0761667025620802E-002
 Born           2   3.0202875511380926E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   209.97753754532269     
 Born           1   4.9202649214085972E-002
 Born           2   1.5647451328007811E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7865278447974475     
 Born           1   4.5213285444199960E-002
 Born           2   1.3482840113567224E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1520268440820880     
 Born           1   4.5213285444498340E-002
 Born           2   1.3482840118135596E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.581630280564005     
 Born           1   4.5213285444191093E-002
 Born           2   1.3482840114447468E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7951024565881388     
 Born           1   4.9202649214075189E-002
 Born           2   1.5647451327781061E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.301115735427086     
 Born           1   4.5213285444505036E-002
 Born           2   1.3482840117532712E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.581630280554071     
 Born           1   4.5213285444507950E-002
 Born           2   1.3482840117546026E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.301198950570663     
 Born           1   4.9202649214082191E-002
 Born           2   1.5647451326303082E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7865278447976580     
 Born           1   4.5213285444188976E-002
 Born           2   1.3482840114153991E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.581630280566847     
 Born           1   4.5213285444512821E-002
 Born           2   1.3482840117449654E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1520268440813606     
 Born           1   4.5213285444181815E-002
 Born           2   1.3482840113952411E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7951024565884284     
 Born           1   4.9202649214083481E-002
 Born           2   1.5647451326038022E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   248.40568201042555     
 Born           1   2.0812636343091818E-002
 Born           2   3.0726502722782935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   238.57219933663700     
 Born           1   5.0281225249847843E-002
 Born           2   1.6145847122903088E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8483102684779560     
 Born           1   4.6177720064147838E-002
 Born           2   1.3953325344963238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0683737958620485     
 Born           1   4.6177720064489905E-002
 Born           2   1.3953325348734950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.705398177425540     
 Born           1   4.6177720064148518E-002
 Born           2   1.3953325346492991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8570879328035605     
 Born           1   5.0281225249839037E-002
 Born           2   1.6145847122371929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.140181296341559     
 Born           1   4.6177720064497607E-002
 Born           2   1.3953325347599958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.705398177415420     
 Born           1   4.6177720064483320E-002
 Born           2   1.3953325347759924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.133432761186256     
 Born           1   5.0281225249844193E-002
 Born           2   1.6145847122520958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8483102684781594     
 Born           1   4.6177720064164804E-002
 Born           2   1.3953325345097923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.705398177428473     
 Born           1   4.6177720064482397E-002
 Born           2   1.3953325349715971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0683737958540593     
 Born           1   4.6177720064167295E-002
 Born           2   1.3953325346377897E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8570879328038483     
 Born           1   5.0281225249856475E-002
 Born           2   1.6145847121727653E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1020.7358457255415     
 Born           1   2.0812636343091818E-002
 Born           2   3.0726502722782935E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   238.57219933663700     
 Born           1   5.0281225249847843E-002
 Born           2   1.6145847122903088E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8483102684779560     
 Born           1   4.6177720064147838E-002
 Born           2   1.3953325344963238E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0683737958620485     
 Born           1   4.6177720064489905E-002
 Born           2   1.3953325348734950E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.705398177425540     
 Born           1   4.6177720064148518E-002
 Born           2   1.3953325346492991E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8570879328035605     
 Born           1   5.0281225249839037E-002
 Born           2   1.6145847122371929E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.140181296341559     
 Born           1   4.6177720064497607E-002
 Born           2   1.3953325347599958E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.705398177415420     
 Born           1   4.6177720064483320E-002
 Born           2   1.3953325347759924E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.133432761186256     
 Born           1   5.0281225249844193E-002
 Born           2   1.6145847122520958E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8483102684781594     
 Born           1   4.6177720064164804E-002
 Born           2   1.3953325345097923E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.705398177428473     
 Born           1   4.6177720064482397E-002
 Born           2   1.3953325349715971E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0683737958540593     
 Born           1   4.6177720064167295E-002
 Born           2   1.3953325346377897E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8570879328038483     
 Born           1   5.0281225249856475E-002
 Born           2   1.6145847121727653E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   284.04208831128545     
 Born           1   2.0570740786679184E-002
 Born           2   3.0870919446354347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   270.43620815411794     
 Born           1   5.1559561714423885E-002
 Born           2   1.6729089165935240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9252381886898373     
 Born           1   4.7322110432330075E-002
 Born           2   1.4502561631553657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1350768176461878     
 Born           1   4.7322110432676021E-002
 Born           2   1.4502561633478390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.859493609341264     
 Born           1   4.7322110432336438E-002
 Born           2   1.4502561630870902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9342554482944179     
 Born           1   5.1559561714423364E-002
 Born           2   1.6729089165909056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.273728427112292     
 Born           1   4.7322110432676007E-002
 Born           2   1.4502561633628676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.859493609330920     
 Born           1   4.7322110432678928E-002
 Born           2   1.4502561632628790E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.266760329953643     
 Born           1   5.1559561714425266E-002
 Born           2   1.6729089164436376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9252381886900460     
 Born           1   4.7322110432337000E-002
 Born           2   1.4502561629213545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.859493609344307     
 Born           1   4.7322110432682279E-002
 Born           2   1.4502561633908775E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1350768176379091     
 Born           1   4.7322110432343335E-002
 Born           2   1.4502561631621376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9342554482947127     
 Born           1   5.1559561714430671E-002
 Born           2   1.6729089164990246E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   974.54258676762049     
 Born           1   2.0570740786679184E-002
 Born           2   3.0870919446354347E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   270.43620815411794     
 Born           1   5.1559561714423885E-002
 Born           2   1.6729089165935240E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9252381886898373     
 Born           1   4.7322110432330075E-002
 Born           2   1.4502561631553657E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1350768176461878     
 Born           1   4.7322110432676021E-002
 Born           2   1.4502561633478390E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.859493609341264     
 Born           1   4.7322110432336438E-002
 Born           2   1.4502561630870902E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9342554482944179     
 Born           1   5.1559561714423364E-002
 Born           2   1.6729089165909056E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.273728427112292     
 Born           1   4.7322110432676007E-002
 Born           2   1.4502561633628676E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.859493609330920     
 Born           1   4.7322110432678928E-002
 Born           2   1.4502561632628790E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.266760329953643     
 Born           1   5.1559561714425266E-002
 Born           2   1.6729089164436376E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9252381886900460     
 Born           1   4.7322110432337000E-002
 Born           2   1.4502561629213545E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.859493609344307     
 Born           1   4.7322110432682279E-002
 Born           2   1.4502561633908775E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1350768176379091     
 Born           1   4.7322110432343335E-002
 Born           2   1.4502561631621376E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9342554482947127     
 Born           1   5.1559561714430671E-002
 Born           2   1.6729089164990246E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   320.57269811872993     
 Born           1   1.9877373062515451E-002
 Born           2   3.0372559793799484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   303.16873508864325     
 Born           1   5.3057710671294063E-002
 Born           2   1.7406163633143057E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0187531909275558     
 Born           1   4.8664451383557294E-002
 Born           2   1.5138990691825229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2161589418649870     
 Born           1   4.8664451383908174E-002
 Born           2   1.5138990694787177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.046803347037732     
 Born           1   4.8664451383569909E-002
 Born           2   1.5138990692371490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0280501884869535     
 Born           1   5.3057710671302535E-002
 Born           2   1.7406163632200394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.436055576421094     
 Born           1   4.8664451383922259E-002
 Born           2   1.5138990695143709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.046803347027158     
 Born           1   4.8664451383897099E-002
 Born           2   1.5138990694570732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.428832523370618     
 Born           1   5.3057710671290774E-002
 Born           2   1.7406163632648617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0187531909277725     
 Born           1   4.8664451383552430E-002
 Born           2   1.5138990690828025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.046803347040919     
 Born           1   4.8664451383922960E-002
 Born           2   1.5138990695180029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2161589418563645     
 Born           1   4.8664451383564324E-002
 Born           2   1.5138990692131394E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0280501884872502     
 Born           1   5.3057710671300100E-002
 Born           2   1.7406163632546954E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   912.20820603212007     
 Born           1   1.9877373062515451E-002
 Born           2   3.0372559793799484E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.16873508864325     
 Born           1   5.3057710671294063E-002
 Born           2   1.7406163633143057E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0187531909275558     
 Born           1   4.8664451383557294E-002
 Born           2   1.5138990691825229E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2161589418649870     
 Born           1   4.8664451383908174E-002
 Born           2   1.5138990694787177E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.046803347037732     
 Born           1   4.8664451383569909E-002
 Born           2   1.5138990692371490E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0280501884869535     
 Born           1   5.3057710671302535E-002
 Born           2   1.7406163632200394E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.436055576421094     
 Born           1   4.8664451383922259E-002
 Born           2   1.5138990695143709E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.046803347027158     
 Born           1   4.8664451383897099E-002
 Born           2   1.5138990694570732E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.428832523370618     
 Born           1   5.3057710671290774E-002
 Born           2   1.7406163632648617E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0187531909277725     
 Born           1   4.8664451383552430E-002
 Born           2   1.5138990690828025E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.046803347040919     
 Born           1   4.8664451383922960E-002
 Born           2   1.5138990695180029E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2161589418563645     
 Born           1   4.8664451383564324E-002
 Born           2   1.5138990692131394E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0280501884872502     
 Born           1   5.3057710671300100E-002
 Born           2   1.7406163632546954E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   353.84749461786976     
 Born           1   1.8626737671550188E-002
 Born           2   2.9023905096665228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   333.15472209613870     
 Born           1   5.4788907969043669E-002
 Born           2   1.8184097444796709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1294356179460108     
 Born           1   5.0216441609380817E-002
 Born           2   1.5869423886217095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3121235063548351     
 Born           1   5.0216441609764607E-002
 Born           2   1.5869423891953666E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.268490466252610     
 Born           1   5.0216441609382940E-002
 Born           2   1.5869423885850871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1390548866034926     
 Born           1   5.4788907969032186E-002
 Born           2   1.8184097445687219E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.628170985347788     
 Born           1   5.0216441609770124E-002
 Born           2   1.5869423891336139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.268490466241753     
 Born           1   5.0216441609761360E-002
 Born           2   1.5869423892045828E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.620655265610408     
 Born           1   5.4788907969027190E-002
 Born           2   1.8184097445543318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1294356179462195     
 Born           1   5.0216441609391947E-002
 Born           2   1.5869423886403871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.268490466255942     
 Born           1   5.0216441609761832E-002
 Born           2   1.5869423889532965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3121235063458210     
 Born           1   5.0216441609397700E-002
 Born           2   1.5869423885925328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1390548866037982     
 Born           1   5.4788907969020813E-002
 Born           2   1.8184097445951377E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   834.15540711347990     
 Born           1   1.8626737671550188E-002
 Born           2   2.9023905096665228E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   333.15472209613870     
 Born           1   5.4788907969043669E-002
 Born           2   1.8184097444796709E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1294356179460108     
 Born           1   5.0216441609380817E-002
 Born           2   1.5869423886217095E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3121235063548351     
 Born           1   5.0216441609764607E-002
 Born           2   1.5869423891953666E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.268490466252610     
 Born           1   5.0216441609382940E-002
 Born           2   1.5869423885850871E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1390548866034926     
 Born           1   5.4788907969032186E-002
 Born           2   1.8184097445687219E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.628170985347788     
 Born           1   5.0216441609770124E-002
 Born           2   1.5869423891336139E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.268490466241753     
 Born           1   5.0216441609761360E-002
 Born           2   1.5869423892045828E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.620655265610408     
 Born           1   5.4788907969027190E-002
 Born           2   1.8184097445543318E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1294356179462195     
 Born           1   5.0216441609391947E-002
 Born           2   1.5869423886403871E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.268490466255942     
 Born           1   5.0216441609761832E-002
 Born           2   1.5869423889532965E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3121235063458210     
 Born           1   5.0216441609397700E-002
 Born           2   1.5869423885925328E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1390548866037982     
 Born           1   5.4788907969020813E-002
 Born           2   1.8184097445951377E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   379.91255276505962     
 Born           1   1.6857382366639931E-002
 Born           2   2.6822505636144064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   356.94570449303779     
 Born           1   5.6752241579179144E-002
 Born           2   1.9065284145951690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2562843200601277     
 Born           1   5.1976806065819114E-002
 Born           2   1.6696646475091180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221032245148768     
 Born           1   5.1976806066239681E-002
 Born           2   1.6696646479782119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.522552532664683     
 Born           1   5.1976806065829870E-002
 Born           2   1.6696646474553169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2662682582928380     
 Born           1   5.6752241579185812E-002
 Born           2   1.9065284145810288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.848340578506518     
 Born           1   5.1976806066240167E-002
 Born           2   1.6696646479591836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.522552532653510     
 Born           1   5.1976806066235524E-002
 Born           2   1.6696646479310065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.840494149928615     
 Born           1   5.6752241579169541E-002
 Born           2   1.9065284147001888E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2562843200603515     
 Born           1   5.1976806065840021E-002
 Born           2   1.6696646476122869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.522552532668190     
 Born           1   5.1976806066214576E-002
 Born           2   1.6696646479566970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221032245054195     
 Born           1   5.1976806065823895E-002
 Born           2   1.6696646474656700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2662682582931470     
 Born           1   5.6752241579183189E-002
 Born           2   1.9065284144997722E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   746.86971132372526     
 Born           1   1.6857382366639931E-002
 Born           2   2.6822505636144064E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   356.94570449303779     
 Born           1   5.6752241579179144E-002
 Born           2   1.9065284145951690E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2562843200601277     
 Born           1   5.1976806065819114E-002
 Born           2   1.6696646475091180E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4221032245148768     
 Born           1   5.1976806066239681E-002
 Born           2   1.6696646479782119E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.522552532664683     
 Born           1   5.1976806065829870E-002
 Born           2   1.6696646474553169E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2662682582928380     
 Born           1   5.6752241579185812E-002
 Born           2   1.9065284145810288E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.848340578506518     
 Born           1   5.1976806066240167E-002
 Born           2   1.6696646479591836E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.522552532653510     
 Born           1   5.1976806066235524E-002
 Born           2   1.6696646479310065E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.840494149928615     
 Born           1   5.6752241579169541E-002
 Born           2   1.9065284147001888E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2562843200603515     
 Born           1   5.1976806065840021E-002
 Born           2   1.6696646476122869E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.522552532668190     
 Born           1   5.1976806066214576E-002
 Born           2   1.6696646479566970E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4221032245054195     
 Born           1   5.1976806065823895E-002
 Born           2   1.6696646474656700E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2662682582931470     
 Born           1   5.6752241579183189E-002
 Born           2   1.9065284144997722E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   397.04105080982509     
 Born           1   1.4770392712952047E-002
 Born           2   2.4023670036591952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   373.02544052185971     
 Born           1   5.8921507181913260E-002
 Born           2   2.0043271184070960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3956760355976279     
 Born           1   5.3921170723613694E-002
 Born           2   1.7615608184360704E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5429582264142780     
 Born           1   5.3921170724034011E-002
 Born           2   1.7615608187279008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.801738358282401     
 Born           1   5.3921170723614922E-002
 Born           2   1.7615608184001617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4060623775538810     
 Born           1   5.8921507181925632E-002
 Born           2   2.0043271184121660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.090283069219431     
 Born           1   5.3921170724035544E-002
 Born           2   1.7615608187369197E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.801738358270892     
 Born           1   5.3921170724048763E-002
 Born           2   1.7615608187145822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.082071219215818     
 Born           1   5.8921507181921649E-002
 Born           2   2.0043271182760818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3956760355978464     
 Born           1   5.3921170723614041E-002
 Born           2   1.7615608184738880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.801738358286103     
 Born           1   5.3921170724042664E-002
 Born           2   1.7615608189791275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5429582264043287     
 Born           1   5.3921170723624352E-002
 Born           2   1.7615608183340275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4060623775541918     
 Born           1   5.8921507181925813E-002
 Born           2   2.0043271183427228E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   661.70191475407137     
 Born           1   1.4770392712952047E-002
 Born           2   2.4023670036591952E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   373.02544052185971     
 Born           1   5.8921507181913260E-002
 Born           2   2.0043271184070960E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3956760355976279     
 Born           1   5.3921170723613694E-002
 Born           2   1.7615608184360704E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5429582264142780     
 Born           1   5.3921170724034011E-002
 Born           2   1.7615608187279008E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.801738358282401     
 Born           1   5.3921170723614922E-002
 Born           2   1.7615608184001617E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4060623775538810     
 Born           1   5.8921507181925632E-002
 Born           2   2.0043271184121660E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.090283069219431     
 Born           1   5.3921170724035544E-002
 Born           2   1.7615608187369197E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.801738358270892     
 Born           1   5.3921170724048763E-002
 Born           2   1.7615608187145822E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.082071219215818     
 Born           1   5.8921507181921649E-002
 Born           2   2.0043271182760818E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3956760355978464     
 Born           1   5.3921170723614041E-002
 Born           2   1.7615608184738880E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.801738358286103     
 Born           1   5.3921170724042664E-002
 Born           2   1.7615608189791275E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5429582264043287     
 Born           1   5.3921170723624352E-002
 Born           2   1.7615608183340275E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4060623775541918     
 Born           1   5.8921507181925813E-002
 Born           2   2.0043271183427228E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.25330742938110     
 Born           1   1.2633523230624085E-002
 Born           2   2.1014484043758315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   382.22025672104968     
 Born           1   6.1230247402552049E-002
 Born           2   2.1096869005699558E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5400546035127123     
 Born           1   5.5988509179127018E-002
 Born           2   1.8608042813080124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6681398846832129     
 Born           1   5.5988509179571204E-002
 Born           2   1.8608042819169825E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.090923726643942     
 Born           1   5.5988509179116512E-002
 Born           2   1.8608042812454721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5508691892875186     
 Born           1   6.1230247402552916E-002
 Born           2   2.1096869005496748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.340896243850224     
 Born           1   5.5988509179558707E-002
 Born           2   1.8608042818250419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.090923726632063     
 Born           1   5.5988509179558284E-002
 Born           2   1.8608042819141782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.332293547705978     
 Born           1   6.1230247402550897E-002
 Born           2   2.1096869005316737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5400546035129432     
 Born           1   5.5988509179112682E-002
 Born           2   1.8608042813749896E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.090923726647841     
 Born           1   5.5988509179553510E-002
 Born           2   1.8608042817703615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6681398846727493     
 Born           1   5.5988509179126816E-002
 Born           2   1.8608042813019962E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5508691892878392     
 Born           1   6.1230247402550030E-002
 Born           2   2.1096869004812719E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   587.30410912400225     
 Born           1   1.2633523230624085E-002
 Born           2   2.1014484043758315E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   382.22025672104968     
 Born           1   6.1230247402552049E-002
 Born           2   2.1096869005699558E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5400546035127123     
 Born           1   5.5988509179127018E-002
 Born           2   1.8608042813080124E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6681398846832129     
 Born           1   5.5988509179571204E-002
 Born           2   1.8608042819169825E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.090923726643942     
 Born           1   5.5988509179116512E-002
 Born           2   1.8608042812454721E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5508691892875186     
 Born           1   6.1230247402552916E-002
 Born           2   2.1096869005496748E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.340896243850224     
 Born           1   5.5988509179558707E-002
 Born           2   1.8608042818250419E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.090923726632063     
 Born           1   5.5988509179558284E-002
 Born           2   1.8608042819141782E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.332293547705978     
 Born           1   6.1230247402550897E-002
 Born           2   2.1096869005316737E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5400546035129432     
 Born           1   5.5988509179112682E-002
 Born           2   1.8608042813749896E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.090923726647841     
 Born           1   5.5988509179553510E-002
 Born           2   1.8608042817703615E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6681398846727493     
 Born           1   5.5988509179126816E-002
 Born           2   1.8608042813019962E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5508691892878392     
 Born           1   6.1230247402550030E-002
 Born           2   2.1096869004812719E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   409.96098705675917     
 Born           1   1.0661389848777354E-002
 Born           2   1.8130120057658833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.47007466669470     
 Born           1   6.3555806164690309E-002
 Born           2   2.2183440648845909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6766916740221465     
 Born           1   5.8066767938952331E-002
 Born           2   1.9636247212103338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7866165207963691     
 Born           1   5.8066767939402728E-002
 Born           2   1.9636247218018457E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.364629917168147     
 Born           1   5.8066767938957861E-002
 Born           2   1.9636247212477862E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6879383229431726     
 Born           1   6.3555806164696665E-002
 Born           2   2.2183440649247246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.578106819054362     
 Born           1   5.8066767939403893E-002
 Born           2   1.9636247217261332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.364629917155920     
 Born           1   5.8066767939400930E-002
 Born           2   1.9636247218191743E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.569105635582101     
 Born           1   6.3555806164709405E-002
 Born           2   2.2183440649644061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6766916740223632     
 Born           1   5.8066767938965258E-002
 Born           2   1.9636247213384336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.364629917172245     
 Born           1   5.8066767939423343E-002
 Born           2   1.9636247217412253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7866165207854037     
 Born           1   5.8066767938944330E-002
 Born           2   1.9636247211542938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6879383229435021     
 Born           1   6.3555806164697706E-002
 Born           2   2.2183440647681113E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   530.86969935867421     
 Born           1   1.0661389848777354E-002
 Born           2   1.8130120057658833E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.47007466669470     
 Born           1   6.3555806164690309E-002
 Born           2   2.2183440648845909E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6766916740221465     
 Born           1   5.8066767938952331E-002
 Born           2   1.9636247212103338E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7866165207963691     
 Born           1   5.8066767939402728E-002
 Born           2   1.9636247218018457E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.364629917168147     
 Born           1   5.8066767938957861E-002
 Born           2   1.9636247212477862E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6879383229431726     
 Born           1   6.3555806164696665E-002
 Born           2   2.2183440649247246E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.578106819054362     
 Born           1   5.8066767939403893E-002
 Born           2   1.9636247217261332E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.364629917155920     
 Born           1   5.8066767939400930E-002
 Born           2   1.9636247218191743E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.569105635582101     
 Born           1   6.3555806164709405E-002
 Born           2   2.2183440649644061E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6766916740223632     
 Born           1   5.8066767938965258E-002
 Born           2   1.9636247213384336E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.364629917172245     
 Born           1   5.8066767939423343E-002
 Born           2   1.9636247217412253E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7866165207854037     
 Born           1   5.8066767938944330E-002
 Born           2   1.9636247211542938E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6879383229435021     
 Born           1   6.3555806164697706E-002
 Born           2   2.2183440647681113E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.31328116709938     
 Born           1   8.9666900004560773E-003
 Born           2   1.5565091803900159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.37695152370583     
 Born           1   6.5710784683617546E-002
 Born           2   2.3234333545596770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7873774401279565     
 Born           1   5.9985323478366381E-002
 Born           2   2.0638653050619832E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8826050753196872     
 Born           1   5.9985323478878402E-002
 Born           2   2.0638653055791157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.586403571881778     
 Born           1   5.9985323478382355E-002
 Born           2   2.0638653051065133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7990262276157774     
 Born           1   6.5710784683633380E-002
 Born           2   2.3234333544380607E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.770332731831317     
 Born           1   5.9985323478879131E-002
 Born           2   2.0638653056161257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.586403571869315     
 Born           1   5.9985323478875856E-002
 Born           2   2.0638653055820157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.760953259275315     
 Born           1   6.5710784683622944E-002
 Born           2   2.3234333544262925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7873774401281839     
 Born           1   5.9985323478367589E-002
 Born           2   2.0638653051340862E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.586403571886086     
 Born           1   5.9985323478885369E-002
 Born           2   2.0638653055746005E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8826050753082537     
 Born           1   5.9985323478365507E-002
 Born           2   2.0638653051531083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7990262276161149     
 Born           1   6.5710784683615894E-002
 Born           2   2.3234333544389836E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   489.80001419329244     
 Born           1   8.9666900004560773E-003
 Born           2   1.5565091803900159E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.37695152370583     
 Born           1   6.5710784683617546E-002
 Born           2   2.3234333545596770E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7873774401279565     
 Born           1   5.9985323478366381E-002
 Born           2   2.0638653050619832E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8826050753196872     
 Born           1   5.9985323478878402E-002
 Born           2   2.0638653055791157E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.586403571881778     
 Born           1   5.9985323478382355E-002
 Born           2   2.0638653051065133E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7990262276157774     
 Born           1   6.5710784683633380E-002
 Born           2   2.3234333544380607E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.770332731831317     
 Born           1   5.9985323478879131E-002
 Born           2   2.0638653056161257E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.586403571869315     
 Born           1   5.9985323478875856E-002
 Born           2   2.0638653055820157E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.760953259275315     
 Born           1   6.5710784683622944E-002
 Born           2   2.3234333544262925E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7873774401281839     
 Born           1   5.9985323478367589E-002
 Born           2   2.0638653051340862E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.586403571886086     
 Born           1   5.9985323478885369E-002
 Born           2   2.0638653055746005E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8826050753082537     
 Born           1   5.9985323478365507E-002
 Born           2   2.0638653051531083E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7990262276161149     
 Born           1   6.5710784683615894E-002
 Born           2   2.3234333544389836E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.40829429974008     
 Born           1   7.5780448111259458E-003
 Born           2   1.3387968497690328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.63082552510701     
 Born           1   6.7456666342572760E-002
 Born           2   2.4158078952793519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8504023773285816     
 Born           1   6.1527680972300207E-002
 Born           2   2.1532287938085139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9372883926704603     
 Born           1   6.1527680972815760E-002
 Born           2   2.1532287943228979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.712782538371600     
 Born           1   6.1527680972288681E-002
 Born           2   2.1532287937931109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8623802751599321     
 Born           1   6.7456666342572191E-002
 Born           2   2.4158078953634104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.879918469844345     
 Born           1   6.1527680972809147E-002
 Born           2   2.1532287943125422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.712782538359011     
 Born           1   6.1527680972810236E-002
 Born           2   2.1532287943954969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.870217157490059     
 Born           1   6.7456666342571636E-002
 Born           2   2.4158078953192473E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8504023773288143     
 Born           1   6.1527680972279952E-002
 Born           2   2.1532287936748833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.712782538376063     
 Born           1   6.1527680972820013E-002
 Born           2   2.1532287942452002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9372883926586653     
 Born           1   6.1527680972288980E-002
 Born           2   2.1532287936669342E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8623802751602714     
 Born           1   6.7456666342571081E-002
 Born           2   2.4158078952385108E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.88575612281176     
 Born           1   7.5780448111259458E-003
 Born           2   1.3387968497690328E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.63082552510701     
 Born           1   6.7456666342572760E-002
 Born           2   2.4158078952793519E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.8504023773285816     
 Born           1   6.1527680972300207E-002
 Born           2   2.1532287938085139E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9372883926704603     
 Born           1   6.1527680972815760E-002
 Born           2   2.1532287943228979E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.712782538371600     
 Born           1   6.1527680972288681E-002
 Born           2   2.1532287937931109E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.8623802751599321     
 Born           1   6.7456666342572191E-002
 Born           2   2.4158078953634104E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.879918469844345     
 Born           1   6.1527680972809147E-002
 Born           2   2.1532287943125422E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.712782538359011     
 Born           1   6.1527680972810236E-002
 Born           2   2.1532287943954969E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.870217157490059     
 Born           1   6.7456666342571636E-002
 Born           2   2.4158078953192473E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.8504023773288143     
 Born           1   6.1527680972279952E-002
 Born           2   2.1532287936748833E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.712782538376063     
 Born           1   6.1527680972820013E-002
 Born           2   2.1532287942452002E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9372883926586653     
 Born           1   6.1527680972288980E-002
 Born           2   2.1532287936669342E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.8623802751602714     
 Born           1   6.7456666342571081E-002
 Born           2   2.4158078952385108E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.34532731274282     
 Born           1   6.4766627656815757E-003
 Born           2   1.1591922919158421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.22168552826759     
 Born           1   6.8553505168588408E-002
 Born           2   2.4857280594057959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8458800909553830     
 Born           1   6.2476930442375407E-002
 Born           2   2.2227625960804617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9334284389000249     
 Born           1   6.2476930442919874E-002
 Born           2   2.2227625965732690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.703950423467436     
 Born           1   6.2476930442375025E-002
 Born           2   2.2227625960436799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8580704664512480     
 Born           1   6.8553505168576515E-002
 Born           2   2.4857280594752261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.872365439088910     
 Born           1   6.2476930442916745E-002
 Born           2   2.2227625966033190E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.703950423454899     
 Born           1   6.2476930442919534E-002
 Born           2   2.2227625965380880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.862436322099166     
 Born           1   6.8553505168578249E-002
 Born           2   2.4857280594478651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8458800909556157     
 Born           1   6.2476930442353286E-002
 Born           2   2.2227625961429809E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.703950423472035     
 Born           1   6.2476930442923455E-002
 Born           2   2.2227625965866505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9334284388880114     
 Born           1   6.2476930442370945E-002
 Born           2   2.2227625960627575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8580704664515855     
 Born           1   6.8553505168577236E-002
 Born           2   2.4857280594662293E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.59419121930324     
 Born           1   6.4766627656815757E-003
 Born           2   1.1591922919158421E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.22168552826759     
 Born           1   6.8553505168588408E-002
 Born           2   2.4857280594057959E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.8458800909553830     
 Born           1   6.2476930442375407E-002
 Born           2   2.2227625960804617E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9334284389000249     
 Born           1   6.2476930442919874E-002
 Born           2   2.2227625965732690E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.703950423467436     
 Born           1   6.2476930442375025E-002
 Born           2   2.2227625960436799E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.8580704664512480     
 Born           1   6.8553505168576515E-002
 Born           2   2.4857280594752261E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.872365439088910     
 Born           1   6.2476930442916745E-002
 Born           2   2.2227625966033190E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.703950423454899     
 Born           1   6.2476930442919534E-002
 Born           2   2.2227625965380880E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.862436322099166     
 Born           1   6.8553505168578249E-002
 Born           2   2.4857280594478651E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.8458800909556157     
 Born           1   6.2476930442353286E-002
 Born           2   2.2227625961429809E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.703950423472035     
 Born           1   6.2476930442923455E-002
 Born           2   2.2227625965866505E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9334284388880114     
 Born           1   6.2476930442370945E-002
 Born           2   2.2227625960627575E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.8580704664515855     
 Born           1   6.8553505168577236E-002
 Born           2   2.4857280594662293E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.72072824175336     
 Born           1   5.6242847780650388E-003
 Born           2   1.0136872195249845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.01677628098696     
 Born           1   6.8840318372690210E-002
 Born           2   2.5258515975038913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7634167607782603     
 Born           1   6.2688870895199478E-002
 Born           2   2.2655511208717708E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8620137365789029     
 Born           1   6.2688870895746623E-002
 Born           2   2.2655511214963818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.539089943341546     
 Born           1   6.2688870895183338E-002
 Born           2   2.2655511208946011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7756733369190982     
 Born           1   6.8840318372686476E-002
 Born           2   2.5258515974735472E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.729633749152951     
 Born           1   6.2688870895754215E-002
 Born           2   2.2655511213816700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.539089943329223     
 Born           1   6.2688870895748011E-002
 Born           2   2.2655511213544167E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.719597792356790     
 Born           1   6.8840318372681925E-002
 Born           2   2.5258515975268926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7634167607784912     
 Born           1   6.2688870895191331E-002
 Born           2   2.2655511208126186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.539089943346202     
 Born           1   6.2688870895755755E-002
 Born           2   2.2655511213897785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8620137365668441     
 Born           1   6.2688870895200102E-002
 Born           2   2.2655511208428814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7756733369194313     
 Born           1   6.8840318372681258E-002
 Born           2   2.5258515974957934E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.33991227771344     
 Born           1   5.6242847780650388E-003
 Born           2   1.0136872195249845E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.01677628098696     
 Born           1   6.8840318372690210E-002
 Born           2   2.5258515975038913E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7634167607782603     
 Born           1   6.2688870895199478E-002
 Born           2   2.2655511208717708E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8620137365789029     
 Born           1   6.2688870895746623E-002
 Born           2   2.2655511214963818E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.539089943341546     
 Born           1   6.2688870895183338E-002
 Born           2   2.2655511208946011E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7756733369190982     
 Born           1   6.8840318372686476E-002
 Born           2   2.5258515974735472E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.729633749152951     
 Born           1   6.2688870895754215E-002
 Born           2   2.2655511213816700E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.539089943329223     
 Born           1   6.2688870895748011E-002
 Born           2   2.2655511213544167E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.719597792356790     
 Born           1   6.8840318372681925E-002
 Born           2   2.5258515975268926E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7634167607784912     
 Born           1   6.2688870895191331E-002
 Born           2   2.2655511208126186E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.539089943346202     
 Born           1   6.2688870895755755E-002
 Born           2   2.2655511213897785E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8620137365668441     
 Born           1   6.2688870895200102E-002
 Born           2   2.2655511208428814E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7756733369194313     
 Born           1   6.8840318372681258E-002
 Born           2   2.5258515974957934E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.23141582357857     
 Born           1   4.9783784954356841E-003
 Born           2   8.9738865642302411E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.27812878608160     
 Born           1   6.8308013415474031E-002
 Born           2   2.5341949911063602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6081547886937004     
 Born           1   6.2157937755066589E-002
 Born           2   2.2794377145360535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7274981583248348     
 Born           1   6.2157937755654348E-002
 Born           2   2.2794377151400761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.228483471075286     
 Born           1   6.2157937755072293E-002
 Born           2   2.2794377145670747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6203288566196310     
 Born           1   6.8308013415465746E-002
 Born           2   2.5341949910176410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.460626595325168     
 Born           1   6.2157937755657283E-002
 Born           2   2.2794377150813267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.228483471063329     
 Born           1   6.2157937755653168E-002
 Born           2   2.2794377150822949E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.450609623382139     
 Born           1   6.8308013415468494E-002
 Born           2   2.5341949910696128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6081547886939296     
 Born           1   6.2157937755069066E-002
 Born           2   2.2794377145437722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.228483471079945     
 Born           1   6.2157937755659837E-002
 Born           2   2.2794377150036369E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7274981583128968     
 Born           1   6.2157937755072737E-002
 Born           2   2.2794377145436009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6203288566199516     
 Born           1   6.8308013415471269E-002
 Born           2   2.5341949910511337E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.93131070776946     
 Born           1   4.9783784954356841E-003
 Born           2   8.9738865642302411E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.27812878608160     
 Born           1   6.8308013415474031E-002
 Born           2   2.5341949911063602E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6081547886937004     
 Born           1   6.2157937755066589E-002
 Born           2   2.2794377145360535E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7274981583248348     
 Born           1   6.2157937755654348E-002
 Born           2   2.2794377151400761E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.228483471075286     
 Born           1   6.2157937755072293E-002
 Born           2   2.2794377145670747E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6203288566196310     
 Born           1   6.8308013415465746E-002
 Born           2   2.5341949910176410E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.460626595325168     
 Born           1   6.2157937755657283E-002
 Born           2   2.2794377150813267E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.228483471063329     
 Born           1   6.2157937755653168E-002
 Born           2   2.2794377150822949E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.450609623382139     
 Born           1   6.8308013415468494E-002
 Born           2   2.5341949910696128E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6081547886939296     
 Born           1   6.2157937755069066E-002
 Born           2   2.2794377145437722E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.228483471079945     
 Born           1   6.2157937755659837E-002
 Born           2   2.2794377150036369E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7274981583128968     
 Born           1   6.2157937755072737E-002
 Born           2   2.2794377145436009E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6203288566199516     
 Born           1   6.8308013415471269E-002
 Born           2   2.5341949910511337E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.14266241209708     
 Born           1   4.4988630106116857E-003
 Born           2   8.0565394028964881E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   352.83943103405329     
 Born           1   6.7115133367690538E-002
 Born           2   2.5151336438506436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4007508695344288     
 Born           1   6.1030847314385142E-002
 Born           2   2.2680177523788029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5477827643948379     
 Born           1   6.1030847314968405E-002
 Born           2   2.2680177529603592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.813472241211167     
 Born           1   6.1030847314389347E-002
 Born           2   2.2680177523585267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4127215642385451     
 Born           1   6.7115133367686430E-002
 Born           2   2.5151336438366959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.101156169534052     
 Born           1   6.1030847314973095E-002
 Born           2   2.2680177530032998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.813472241199658     
 Born           1   6.1030847314971243E-002
 Born           2   2.2680177530065533E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.091263544010456     
 Born           1   6.7115133367690927E-002
 Born           2   2.5151336438311231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4007508695346438     
 Born           1   6.1030847314394003E-002
 Born           2   2.2680177523177350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.813472241215774     
 Born           1   6.1030847314971402E-002
 Born           2   2.2680177529949767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5477827643831414     
 Born           1   6.1030847314392699E-002
 Born           2   2.2680177523772856E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4127215642388586     
 Born           1   6.7115133367682475E-002
 Born           2   2.5151336438389613E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.97534851750635     
 Born           1   4.4988630106116857E-003
 Born           2   8.0565394028964881E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   352.83943103405329     
 Born           1   6.7115133367690538E-002
 Born           2   2.5151336438506436E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4007508695344288     
 Born           1   6.1030847314385142E-002
 Born           2   2.2680177523788029E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5477827643948379     
 Born           1   6.1030847314968405E-002
 Born           2   2.2680177529603592E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.813472241211167     
 Born           1   6.1030847314389347E-002
 Born           2   2.2680177523585267E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4127215642385451     
 Born           1   6.7115133367686430E-002
 Born           2   2.5151336438366959E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.101156169534052     
 Born           1   6.1030847314973095E-002
 Born           2   2.2680177530032998E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.813472241199658     
 Born           1   6.1030847314971243E-002
 Born           2   2.2680177530065533E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.091263544010456     
 Born           1   6.7115133367690927E-002
 Born           2   2.5151336438311231E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4007508695346438     
 Born           1   6.1030847314394003E-002
 Born           2   2.2680177523177350E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.813472241215774     
 Born           1   6.1030847314971402E-002
 Born           2   2.2680177529949767E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5477827643831414     
 Born           1   6.1030847314392699E-002
 Born           2   2.2680177523772856E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4127215642388586     
 Born           1   6.7115133367682475E-002
 Born           2   2.5151336438389613E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.37997320512397     
 Born           1   4.1506693993861856E-003
 Born           2   7.3451062686825676E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   340.91552844394903     
 Born           1   6.5533442081155233E-002
 Born           2   2.4777257323309641E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1709051839798619     
 Born           1   5.9556531118791910E-002
 Born           2   2.2392073676942781E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3486079838370282     
 Born           1   5.9556531119363015E-002
 Born           2   2.2392073682498605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.353505143621719     
 Born           1   5.9556531118794796E-002
 Born           2   2.2392073676897922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1826001682256377     
 Born           1   6.5533442081151444E-002
 Born           2   2.4777257323060117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.702724124488348     
 Born           1   5.9556531119361940E-002
 Born           2   2.2392073682892086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.353505143610704     
 Born           1   5.9556531119359844E-002
 Born           2   2.2392073682410432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.693022768108850     
 Born           1   6.5533442081151361E-002
 Born           2   2.4777257322995282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1709051839800759     
 Born           1   5.9556531118796809E-002
 Born           2   2.2392073676860368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.353505143626222     
 Born           1   5.9556531119371044E-002
 Born           2   2.2392073681789374E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3486079838256337     
 Born           1   5.9556531118799966E-002
 Born           2   2.2392073677107222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1826001682259388     
 Born           1   6.5533442081153845E-002
 Born           2   2.4777257322722469E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.63892470472177     
 Born           1   4.1506693993861856E-003
 Born           2   7.3451062686825676E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   340.91552844394903     
 Born           1   6.5533442081155233E-002
 Born           2   2.4777257323309641E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1709051839798619     
 Born           1   5.9556531118791910E-002
 Born           2   2.2392073676942781E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3486079838370282     
 Born           1   5.9556531119363015E-002
 Born           2   2.2392073682498605E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.353505143621719     
 Born           1   5.9556531118794796E-002
 Born           2   2.2392073676897922E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1826001682256377     
 Born           1   6.5533442081151444E-002
 Born           2   2.4777257323060117E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.702724124488348     
 Born           1   5.9556531119361940E-002
 Born           2   2.2392073682892086E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.353505143610704     
 Born           1   5.9556531119359844E-002
 Born           2   2.2392073682410432E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.693022768108850     
 Born           1   6.5533442081151361E-002
 Born           2   2.4777257322995282E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1709051839800759     
 Born           1   5.9556531118796809E-002
 Born           2   2.2392073676860368E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.353505143626222     
 Born           1   5.9556531119371044E-002
 Born           2   2.2392073681789374E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3486079838256337     
 Born           1   5.9556531118799966E-002
 Born           2   2.2392073677107222E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1826001682259388     
 Born           1   6.5533442081153845E-002
 Born           2   2.4777257322722469E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.26069505159325     
 Born           1   3.9046077769029838E-003
 Born           2   6.8074778762914812E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   329.75821569694563     
 Born           1   6.3861941196202338E-002
 Born           2   2.4326186498396628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9487766770234130     
 Born           1   5.8007751614411705E-002
 Born           2   2.2024821015425802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1561130722041382     
 Born           1   5.8007751614983637E-002
 Born           2   2.2024821019563109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.908953865141148     
 Born           1   5.8007751614411684E-002
 Born           2   2.2024821015410818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9601774099776144     
 Born           1   6.3861941196198230E-002
 Born           2   2.4326186497895786E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.317633398227214     
 Born           1   5.8007751614979494E-002
 Born           2   2.2024821019585593E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.908953865130599     
 Born           1   5.8007751614978377E-002
 Born           2   2.2024821019719080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.308146410785641     
 Born           1   6.3861941196199076E-002
 Born           2   2.4326186498350367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9487766770236163     
 Born           1   5.8007751614414758E-002
 Born           2   2.2024821014950143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.908953865145559     
 Born           1   5.8007751614981978E-002
 Born           2   2.2024821020355081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1561130721930715     
 Born           1   5.8007751614408964E-002
 Born           2   2.2024821015057935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9601774099779075     
 Born           1   6.3861941196197231E-002
 Born           2   2.4326186498861932E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.44857425951534     
 Born           1   3.9046077769029838E-003
 Born           2   6.8074778762914812E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   329.75821569694563     
 Born           1   6.3861941196202338E-002
 Born           2   2.4326186498396628E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9487766770234130     
 Born           1   5.8007751614411705E-002
 Born           2   2.2024821015425802E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1561130722041382     
 Born           1   5.8007751614983637E-002
 Born           2   2.2024821019563109E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.908953865141148     
 Born           1   5.8007751614411684E-002
 Born           2   2.2024821015410818E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9601774099776144     
 Born           1   6.3861941196198230E-002
 Born           2   2.4326186497895786E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.317633398227214     
 Born           1   5.8007751614979494E-002
 Born           2   2.2024821019585593E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.908953865130599     
 Born           1   5.8007751614978377E-002
 Born           2   2.2024821019719080E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.308146410785641     
 Born           1   6.3861941196199076E-002
 Born           2   2.4326186498350367E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9487766770236163     
 Born           1   5.8007751614414758E-002
 Born           2   2.2024821014950143E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.908953865145559     
 Born           1   5.8007751614981978E-002
 Born           2   2.2024821020355081E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1561130721930715     
 Born           1   5.8007751614408964E-002
 Born           2   2.2024821015057935E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9601774099779075     
 Born           1   6.3861941196197231E-002
 Born           2   2.4326186498861932E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.10168496794341     
 Born           1   3.7375723831865669E-003
 Born           2   6.4188159897080498E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.39517192276577     
 Born           1   6.2358950364278888E-002
 Born           2   2.3894003911423657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7589630905504441     
 Born           1   5.6619519352281086E-002
 Born           2   2.1664656207897183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9916180809565285     
 Born           1   5.6619519352838953E-002
 Born           2   2.1664656212919153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.529060644939735     
 Born           1   5.6619519352288150E-002
 Born           2   2.1664656207174993E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7700977865463443     
 Born           1   6.2358950364274274E-002
 Born           2   2.3894003911524667E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9885461159821798     
 Born           1   5.6619519352846037E-002
 Born           2   2.1664656212337050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.529060644929574     
 Born           1   5.6619519352842540E-002
 Born           2   2.1664656212534968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9792578055254673     
 Born           1   6.2358950364270284E-002
 Born           2   2.3894003911841590E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7589630905506493     
 Born           1   5.6619519352286617E-002
 Born           2   2.1664656207873785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.529060644944071     
 Born           1   5.6619519352839015E-002
 Born           2   2.1664656212323701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9916180809457282     
 Born           1   5.6619519352286402E-002
 Born           2   2.1664656207363034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7700977865466232     
 Born           1   6.2358950364271346E-002
 Born           2   2.3894003911482850E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.14878384735664     
 Born           1   3.7375723831865669E-003
 Born           2   6.4188159897080498E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.39517192276577     
 Born           1   6.2358950364278888E-002
 Born           2   2.3894003911423657E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7589630905504441     
 Born           1   5.6619519352281086E-002
 Born           2   2.1664656207897183E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9916180809565285     
 Born           1   5.6619519352838953E-002
 Born           2   2.1664656212919153E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.529060644939735     
 Born           1   5.6619519352288150E-002
 Born           2   2.1664656207174993E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7700977865463443     
 Born           1   6.2358950364274274E-002
 Born           2   2.3894003911524667E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9885461159821798     
 Born           1   5.6619519352846037E-002
 Born           2   2.1664656212337050E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.529060644929574     
 Born           1   5.6619519352842540E-002
 Born           2   2.1664656212534968E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9792578055254673     
 Born           1   6.2358950364270284E-002
 Born           2   2.3894003911841590E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7589630905506493     
 Born           1   5.6619519352286617E-002
 Born           2   2.1664656207873785E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.529060644944071     
 Born           1   5.6619519352839015E-002
 Born           2   2.1664656212323701E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9916180809457282     
 Born           1   5.6619519352286402E-002
 Born           2   2.1664656207363034E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7700977865466232     
 Born           1   6.2358950364271346E-002
 Born           2   2.3894003911482850E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   323.94325696548549     
 Born           1   3.6324135782368791E-003
 Born           2   6.1608850199591027E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.53743529517203     
 Born           1   6.1212614724094123E-002
 Born           2   2.3552877241672922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6184933169586779     
 Born           1   5.5562617416985621E-002
 Born           2   2.1377010947189017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8698832855700624     
 Born           1   5.5562617417548824E-002
 Born           2   2.1377010951597545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.247917519191578     
 Born           1   5.5562617416982658E-002
 Born           2   2.1377010947413566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6294244415857158     
 Born           1   6.1212614724090911E-002
 Born           2   2.3552877242405157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7449994545545362     
 Born           1   5.5562617417546714E-002
 Born           2   2.1377010952218571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.247917519181732     
 Born           1   5.5562617417546624E-002
 Born           2   2.1377010951879896E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7358652785912909     
 Born           1   6.1212614724098370E-002
 Born           2   2.3552877241999037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6184933169588707     
 Born           1   5.5562617416984525E-002
 Born           2   2.1377010947980883E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.247917519195846     
 Born           1   5.5562617417538852E-002
 Born           2   2.1377010951138703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8698832855594878     
 Born           1   5.5562617416991644E-002
 Born           2   2.1377010947350091E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6294244415859929     
 Born           1   6.1212614724091806E-002
 Born           2   2.3552877242454697E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.60936458971355     
 Born           1   3.6324135782368791E-003
 Born           2   6.1608850199591027E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.53743529517203     
 Born           1   6.1212614724094123E-002
 Born           2   2.3552877241672922E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6184933169586779     
 Born           1   5.5562617416985621E-002
 Born           2   2.1377010947189017E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8698832855700624     
 Born           1   5.5562617417548824E-002
 Born           2   2.1377010951597545E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.247917519191578     
 Born           1   5.5562617416982658E-002
 Born           2   2.1377010947413566E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6294244415857158     
 Born           1   6.1212614724090911E-002
 Born           2   2.3552877242405157E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7449994545545362     
 Born           1   5.5562617417546714E-002
 Born           2   2.1377010952218571E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.247917519181732     
 Born           1   5.5562617417546624E-002
 Born           2   2.1377010951879896E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7358652785912909     
 Born           1   6.1212614724098370E-002
 Born           2   2.3552877241999037E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6184933169588707     
 Born           1   5.5562617416984525E-002
 Born           2   2.1377010947980883E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.247917519195846     
 Born           1   5.5562617417538852E-002
 Born           2   2.1377010951138703E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8698832855594878     
 Born           1   5.5562617416991644E-002
 Born           2   2.1377010947350091E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6294244415859929     
 Born           1   6.1212614724091806E-002
 Born           2   2.3552877242454697E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.46393751604438     
 Born           1   3.5776016904959930E-003
 Born           2   6.0214016037486074E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.60679038930306     
 Born           1   6.0540711196283729E-002
 Born           2   2.3349274922402266E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5375307095024064     
 Born           1   5.4943740326470362E-002
 Born           2   2.1204296245571011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7997183652571813     
 Born           1   5.4943740327013331E-002
 Born           2   2.1204296250007296E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.085872758693124     
 Born           1   5.4943740326464222E-002
 Born           2   2.1204296245148059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5483422925671553     
 Born           1   6.0540711196288260E-002
 Born           2   2.3349274921465382E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6046235240255218     
 Born           1   5.4943740327015080E-002
 Born           2   2.1204296249846977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.085872758683438     
 Born           1   5.4943740327015912E-002
 Born           2   2.1204296249414332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5955805315520752     
 Born           1   6.0540711196287289E-002
 Born           2   2.3349274921366850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5375307095026178     
 Born           1   5.4943740326462528E-002
 Born           2   2.1204296244588914E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.085872758697377     
 Born           1   5.4943740327013393E-002
 Born           2   2.1204296249480780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7997183652467452     
 Born           1   5.4943740326471688E-002
 Born           2   2.1204296245321301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5483422925674279     
 Born           1   6.0540711196279219E-002
 Born           2   2.3349274922191993E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.76835712705554     
 Born           1   3.5776016904959930E-003
 Born           2   6.0214016037486074E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.60679038930306     
 Born           1   6.0540711196283729E-002
 Born           2   2.3349274922402266E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5375307095024064     
 Born           1   5.4943740326470362E-002
 Born           2   2.1204296245571011E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7997183652571813     
 Born           1   5.4943740327013331E-002
 Born           2   2.1204296250007296E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.085872758693124     
 Born           1   5.4943740326464222E-002
 Born           2   2.1204296245148059E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5483422925671553     
 Born           1   6.0540711196288260E-002
 Born           2   2.3349274921465382E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6046235240255218     
 Born           1   5.4943740327015080E-002
 Born           2   2.1204296249846977E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.085872758683438     
 Born           1   5.4943740327015912E-002
 Born           2   2.1204296249414332E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5955805315520752     
 Born           1   6.0540711196287289E-002
 Born           2   2.3349274921366850E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5375307095026178     
 Born           1   5.4943740326462528E-002
 Born           2   2.1204296244588914E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.085872758697377     
 Born           1   5.4943740327013393E-002
 Born           2   2.1204296249480780E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7997183652467452     
 Born           1   5.4943740326471688E-002
 Born           2   2.1204296245321301E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5483422925674279     
 Born           1   6.0540711196279219E-002
 Born           2   2.3349274922191993E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.26313947398319     
 Born           1   3.3964197069879013E-003
 Born           2   5.5279290626758457E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.40925242703429     
 Born           1   5.7856743040799991E-002
 Born           2   2.2514929491962261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2220370931988587     
 Born           1   5.2475080760174382E-002
 Born           2   2.0490694122572061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5262974431215168     
 Born           1   5.2475080760707234E-002
 Born           2   2.0490694128089959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.454406622101741     
 Born           1   5.2475080760172280E-002
 Born           2   2.0490694122989581E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2323697873701187     
 Born           1   5.7856743040799151E-002
 Born           2   2.2514929491766473E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0575922265197644     
 Born           1   5.2475080760707372E-002
 Born           2   2.0490694128611422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.454406622092648     
 Born           1   5.2475080760706894E-002
 Born           2   2.0490694128421001E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0489184205499527     
 Born           1   5.7856743040799553E-002
 Born           2   2.2514929491782232E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2220370931990647     
 Born           1   5.2475080760172800E-002
 Born           2   2.0490694123199684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.454406622105790     
 Born           1   5.2475080760713354E-002
 Born           2   2.0490694128274791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5262974431115195     
 Born           1   5.2475080760177817E-002
 Born           2   2.0490694122667351E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2323697873703807     
 Born           1   5.7856743040803925E-002
 Born           2   2.2514929491481464E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   402.71417866733543     
 Born           1   3.3964197069879013E-003
 Born           2   5.5279290626758457E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.40925242703429     
 Born           1   5.7856743040799991E-002
 Born           2   2.2514929491962261E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2220370931988587     
 Born           1   5.2475080760174382E-002
 Born           2   2.0490694122572061E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5262974431215168     
 Born           1   5.2475080760707234E-002
 Born           2   2.0490694128089959E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.454406622101741     
 Born           1   5.2475080760172280E-002
 Born           2   2.0490694122989581E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2323697873701187     
 Born           1   5.7856743040799151E-002
 Born           2   2.2514929491766473E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0575922265197644     
 Born           1   5.2475080760707372E-002
 Born           2   2.0490694128611422E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.454406622092648     
 Born           1   5.2475080760706894E-002
 Born           2   2.0490694128421001E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0489184205499527     
 Born           1   5.7856743040799553E-002
 Born           2   2.2514929491782232E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2220370931990647     
 Born           1   5.2475080760172800E-002
 Born           2   2.0490694123199684E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.454406622105790     
 Born           1   5.2475080760713354E-002
 Born           2   2.0490694128274791E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5262974431115195     
 Born           1   5.2475080760177817E-002
 Born           2   2.0490694122667351E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2323697873703807     
 Born           1   5.7856743040803925E-002
 Born           2   2.2514929491481464E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.41578054759032     
 Born           1   3.0348686870913877E-003
 Born           2   4.2230930574957607E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.21570210180744     
 Born           1   4.8290796132874923E-002
 Born           2   1.9370709775107920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1626865883657569     
 Born           1   4.3704869262416846E-002
 Born           2   1.7755511877177191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6081862210405027     
 Born           1   4.3704869262903921E-002
 Born           2   1.7755511880805522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3339846828565349     
 Born           1   4.3704869262421085E-002
 Born           2   1.7755511877061252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1712984030842524     
 Born           1   4.8290796132868741E-002
 Born           2   1.9370709774692505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2206485211072717     
 Born           1   4.3704869262904046E-002
 Born           2   1.7755511880693871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3339846828493425     
 Born           1   4.3704869262901465E-002
 Born           2   1.7755511880882880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2133342106173153     
 Born           1   4.8290796132870351E-002
 Born           2   1.9370709774773351E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1626865883659008     
 Born           1   4.3704869262421772E-002
 Born           2   1.7755511876820407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3339846828600059     
 Born           1   4.3704869262899536E-002
 Born           2   1.7755511880798486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6081862210321485     
 Born           1   4.3704869262424506E-002
 Born           2   1.7755511876602512E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1712984030844558     
 Born           1   4.8290796132871676E-002
 Born           2   1.9370709775215061E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   393.35030265277538     
 Born           1   3.0348686870913877E-003
 Born           2   4.2230930574957607E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.21570210180744     
 Born           1   4.8290796132874923E-002
 Born           2   1.9370709775107920E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1626865883657569     
 Born           1   4.3704869262416846E-002
 Born           2   1.7755511877177191E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6081862210405027     
 Born           1   4.3704869262903921E-002
 Born           2   1.7755511880805522E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.3339846828565349     
 Born           1   4.3704869262421085E-002
 Born           2   1.7755511877061252E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1712984030842524     
 Born           1   4.8290796132868741E-002
 Born           2   1.9370709774692505E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.2206485211072717     
 Born           1   4.3704869262904046E-002
 Born           2   1.7755511880693871E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.3339846828493425     
 Born           1   4.3704869262901465E-002
 Born           2   1.7755511880882880E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.2133342106173153     
 Born           1   4.8290796132870351E-002
 Born           2   1.9370709774773351E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1626865883659008     
 Born           1   4.3704869262421772E-002
 Born           2   1.7755511876820407E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.3339846828600059     
 Born           1   4.3704869262899536E-002
 Born           2   1.7755511880798486E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6081862210321485     
 Born           1   4.3704869262424506E-002
 Born           2   1.7755511876602512E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1712984030844558     
 Born           1   4.8290796132871676E-002
 Born           2   1.9370709775215061E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.12543155984932     
 Born           1   2.9152320713428147E-003
 Born           2   3.3034962981595960E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   199.76142159229479     
 Born           1   3.9183164139182797E-002
 Born           2   1.6230309828754958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2128745055289913     
 Born           1   3.5379490904199874E-002
 Born           2   1.4986364915440742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7849777093495240     
 Born           1   3.5379490904609116E-002
 Born           2   1.4986364919173579E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4327012315571208     
 Born           1   3.5379490904199833E-002
 Born           2   1.4986364915446984E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2198270921364345     
 Born           1   3.9183164139181444E-002
 Born           2   1.6230309828453070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5734963098596895     
 Born           1   3.5379490904607798E-002
 Born           2   1.4986364919286925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4327012315514729     
 Born           1   3.5379490904608880E-002
 Born           2   1.4986364919067189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5675245809506118     
 Born           1   3.9183164139180875E-002
 Born           2   1.6230309828330324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2128745055291064     
 Born           1   3.5379490904206994E-002
 Born           2   1.4986364915901468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4327012315599648     
 Born           1   3.5379490904610518E-002
 Born           2   1.4986364919325815E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7849777093426664     
 Born           1   3.5379490904200582E-002
 Born           2   1.4986364915520081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2198270921365837     
 Born           1   3.9183164139178286E-002
 Born           2   1.6230309828717715E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.08954696899121     
 Born           1   2.9152320713428147E-003
 Born           2   3.3034962981595960E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   199.76142159229479     
 Born           1   3.9183164139182797E-002
 Born           2   1.6230309828754958E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2128745055289913     
 Born           1   3.5379490904199874E-002
 Born           2   1.4986364915440742E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7849777093495240     
 Born           1   3.5379490904609116E-002
 Born           2   1.4986364919173579E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4327012315571208     
 Born           1   3.5379490904199833E-002
 Born           2   1.4986364915446984E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2198270921364345     
 Born           1   3.9183164139181444E-002
 Born           2   1.6230309828453070E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5734963098596895     
 Born           1   3.5379490904607798E-002
 Born           2   1.4986364919286925E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4327012315514729     
 Born           1   3.5379490904608880E-002
 Born           2   1.4986364919067189E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5675245809506118     
 Born           1   3.9183164139180875E-002
 Born           2   1.6230309828330324E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2128745055291064     
 Born           1   3.5379490904206994E-002
 Born           2   1.4986364915901468E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4327012315599648     
 Born           1   3.5379490904610518E-002
 Born           2   1.4986364919325815E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7849777093426664     
 Born           1   3.5379490904200582E-002
 Born           2   1.4986364915520081E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2198270921365837     
 Born           1   3.9183164139178286E-002
 Born           2   1.6230309828717715E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.13970599604750     
 Born           1   2.7787621115674395E-003
 Born           2   2.9906427944474022E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.12144104836673     
 Born           1   3.8611723666294048E-002
 Born           2   1.6168504916533238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0878014645404037     
 Born           1   3.4831659945469974E-002
 Born           2   1.4960166845524474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6766148586684184     
 Born           1   3.4831659945877724E-002
 Born           2   1.4960166850120239E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1824853438199820     
 Born           1   3.4831659945470647E-002
 Born           2   1.4960166845459763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0946842388600571     
 Born           1   3.8611723666291224E-002
 Born           2   1.6168504916720802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3567931503287038     
 Born           1   3.4831659945878578E-002
 Born           2   1.4960166850333032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1824853438145455     
 Born           1   3.4831659945878266E-002
 Born           2   1.4960166850120943E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3508380500346755     
 Born           1   3.8611723666294756E-002
 Born           2   1.6168504917036264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0878014645405107     
 Born           1   3.4831659945467101E-002
 Born           2   1.4960166845425985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1824853438228580     
 Born           1   3.4831659945876677E-002
 Born           2   1.4960166849853094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6766148586615914     
 Born           1   3.4831659945469842E-002
 Born           2   1.4960166845645601E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0946842388602009     
 Born           1   3.8611723666294492E-002
 Born           2   1.6168504916933715E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.91898891581417     
 Born           1   2.7787621115674395E-003
 Born           2   2.9906427944474022E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.12144104836673     
 Born           1   3.8611723666294048E-002
 Born           2   1.6168504916533238E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0878014645404037     
 Born           1   3.4831659945469974E-002
 Born           2   1.4960166845524474E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6766148586684184     
 Born           1   3.4831659945877724E-002
 Born           2   1.4960166850120239E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1824853438199820     
 Born           1   3.4831659945470647E-002
 Born           2   1.4960166845459763E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0946842388600571     
 Born           1   3.8611723666291224E-002
 Born           2   1.6168504916720802E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3567931503287038     
 Born           1   3.4831659945878578E-002
 Born           2   1.4960166850333032E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1824853438145455     
 Born           1   3.4831659945878266E-002
 Born           2   1.4960166850120943E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3508380500346755     
 Born           1   3.8611723666294756E-002
 Born           2   1.6168504917036264E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0878014645405107     
 Born           1   3.4831659945467101E-002
 Born           2   1.4960166845425985E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1824853438228580     
 Born           1   3.4831659945876677E-002
 Born           2   1.4960166849853094E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6766148586615914     
 Born           1   3.4831659945469842E-002
 Born           2   1.4960166845645601E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0946842388602009     
 Born           1   3.8611723666294492E-002
 Born           2   1.6168504916933715E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   196.97064329371875     
 Born           1   2.5151889127780201E-003
 Born           2   2.6876827379886061E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.19441255245869     
 Born           1   4.1409966900761916E-002
 Born           2   1.7444013263086537E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2305039334196310     
 Born           1   3.7331721696979542E-002
 Born           2   1.6151071587098461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8003857248010409     
 Born           1   3.7331721697421626E-002
 Born           2   1.6151071591358304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4684824952078710     
 Born           1   3.7331721696978258E-002
 Born           2   1.6151071586853282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2379788679556634     
 Born           1   4.1409966900762867E-002
 Born           2   1.7444013263330602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6047195454945058     
 Born           1   3.7331721697419613E-002
 Born           2   1.6151071591154499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4684824952021556     
 Born           1   3.7331721697417171E-002
 Born           2   1.6151071591434285E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5981936960246852     
 Born           1   4.1409966900760098E-002
 Born           2   1.7444013263270475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2305039334197434     
 Born           1   3.7331721696980659E-002
 Born           2   1.6151071586774582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4684824952110480     
 Born           1   3.7331721697425026E-002
 Born           2   1.6151071591027650E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8003857247935211     
 Born           1   3.7331721696979590E-002
 Born           2   1.6151071587184847E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2379788679558197     
 Born           1   4.1409966900758120E-002
 Born           2   1.7444013263487052E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.09702586617942     
 Born           1   2.5151889127780201E-003
 Born           2   2.6876827379886061E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.19441255245869     
 Born           1   4.1409966900761916E-002
 Born           2   1.7444013263086537E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2305039334196310     
 Born           1   3.7331721696979542E-002
 Born           2   1.6151071587098461E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8003857248010409     
 Born           1   3.7331721697421626E-002
 Born           2   1.6151071591358304E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4684824952078710     
 Born           1   3.7331721696978258E-002
 Born           2   1.6151071586853282E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2379788679556634     
 Born           1   4.1409966900762867E-002
 Born           2   1.7444013263330602E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6047195454945058     
 Born           1   3.7331721697419613E-002
 Born           2   1.6151071591154499E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4684824952021556     
 Born           1   3.7331721697417171E-002
 Born           2   1.6151071591434285E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5981936960246852     
 Born           1   4.1409966900760098E-002
 Born           2   1.7444013263270475E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2305039334197434     
 Born           1   3.7331721696980659E-002
 Born           2   1.6151071586774582E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4684824952110480     
 Born           1   3.7331721697425026E-002
 Born           2   1.6151071591027650E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8003857247935211     
 Born           1   3.7331721696979590E-002
 Born           2   1.6151071587184847E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2379788679558197     
 Born           1   4.1409966900758120E-002
 Born           2   1.7444013263487052E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.71531286103524     
 Born           1   2.2541559198942800E-003
 Born           2   2.3849820286262738E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   251.94819418354103     
 Born           1   4.4391280403635137E-002
 Born           2   1.8794955945521341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3867175415473953     
 Born           1   3.9997127639604405E-002
 Born           2   1.7411540697974387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9358711489231095     
 Born           1   3.9997127640087074E-002
 Born           2   1.7411540702541589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7815421173539097     
 Born           1   3.9997127639605411E-002
 Born           2   1.7411540698059508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3948248165365875     
 Born           1   4.4391280403634929E-002
 Born           2   1.8794955945144415E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8760983860906446     
 Born           1   3.9997127640090474E-002
 Born           2   1.7411540702238628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7815421173478887     
 Born           1   3.9997127640089308E-002
 Born           2   1.7411540702401594E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8689648849079159     
 Born           1   4.4391280403639551E-002
 Born           2   1.8794955945006180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3867175415475095     
 Born           1   3.9997127639604724E-002
 Born           2   1.7411540698340677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7815421173574286     
 Born           1   3.9997127640087574E-002
 Born           2   1.7411540702576625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9358711489148948     
 Born           1   3.9997127639599235E-002
 Born           2   1.7411540698254732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3948248165367487     
 Born           1   4.4391280403627005E-002
 Born           2   1.8794955945874883E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.71418334695016     
 Born           1   2.2541559198942800E-003
 Born           2   2.3849820286262738E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   251.94819418354103     
 Born           1   4.4391280403635137E-002
 Born           2   1.8794955945521341E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3867175415473953     
 Born           1   3.9997127639604405E-002
 Born           2   1.7411540697974387E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9358711489231095     
 Born           1   3.9997127640087074E-002
 Born           2   1.7411540702541589E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.7815421173539097     
 Born           1   3.9997127639605411E-002
 Born           2   1.7411540698059508E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3948248165365875     
 Born           1   4.4391280403634929E-002
 Born           2   1.8794955945144415E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8760983860906446     
 Born           1   3.9997127640090474E-002
 Born           2   1.7411540702238628E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.7815421173478887     
 Born           1   3.9997127640089308E-002
 Born           2   1.7411540702401594E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8689648849079159     
 Born           1   4.4391280403639551E-002
 Born           2   1.8794955945006180E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3867175415475095     
 Born           1   3.9997127639604724E-002
 Born           2   1.7411540698340677E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.7815421173574286     
 Born           1   3.9997127640087574E-002
 Born           2   1.7411540702576625E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9358711489148948     
 Born           1   3.9997127639599235E-002
 Born           2   1.7411540698254732E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3948248165367487     
 Born           1   4.4391280403627005E-002
 Born           2   1.8794955945874883E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.20662607982601     
 Born           1   2.0065364239870145E-003
 Born           2   2.0943935804194442E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.31176411127711     
 Born           1   4.7409112985969025E-002
 Born           2   2.0155666885527196E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5486949380879524     
 Born           1   4.2696725862612583E-002
 Born           2   1.8680389339486588E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0763516136676849     
 Born           1   4.2696725863139891E-002
 Born           2   1.8680389345513717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1061374502616985     
 Born           1   4.2696725862609169E-002
 Born           2   1.8680389339518241E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5574426801361185     
 Born           1   4.7409112985966936E-002
 Born           2   2.0155666885799875E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1574697506853626     
 Born           1   4.2696725863140120E-002
 Born           2   1.8680389345586919E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1061374502554058     
 Born           1   4.2696725863143381E-002
 Born           2   1.8680389345751374E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1497225936291802     
 Born           1   4.7409112985969164E-002
 Born           2   2.0155666885497044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5486949380880821     
 Born           1   4.2696725862619973E-002
 Born           2   1.8680389339281787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1061374502654990     
 Born           1   4.2696725863137094E-002
 Born           2   1.8680389345198501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0763516136587867     
 Born           1   4.2696725862622527E-002
 Born           2   1.8680389339486076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5574426801362904     
 Born           1   4.7409112985967533E-002
 Born           2   2.0155666885976012E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   370.15474568055231     
 Born           1   2.0065364239870145E-003
 Born           2   2.0943935804194442E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.31176411127711     
 Born           1   4.7409112985969025E-002
 Born           2   2.0155666885527196E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5486949380879524     
 Born           1   4.2696725862612583E-002
 Born           2   1.8680389339486588E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0763516136676849     
 Born           1   4.2696725863139891E-002
 Born           2   1.8680389345513717E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1061374502616985     
 Born           1   4.2696725862609169E-002
 Born           2   1.8680389339518241E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5574426801361185     
 Born           1   4.7409112985966936E-002
 Born           2   2.0155666885799875E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1574697506853626     
 Born           1   4.2696725863140120E-002
 Born           2   1.8680389345586919E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1061374502554058     
 Born           1   4.2696725863143381E-002
 Born           2   1.8680389345751374E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1497225936291802     
 Born           1   4.7409112985969164E-002
 Born           2   2.0155666885497044E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5486949380880821     
 Born           1   4.2696725862619973E-002
 Born           2   1.8680389339281787E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1061374502654990     
 Born           1   4.2696725863137094E-002
 Born           2   1.8680389345198501E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0763516136587867     
 Born           1   4.2696725862622527E-002
 Born           2   1.8680389339486076E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5574426801362904     
 Born           1   4.7409112985967533E-002
 Born           2   2.0155666885976012E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.37744997441138     
 Born           1   1.7881924621878584E-003
 Born           2   1.8341231520422823E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.41231868896040     
 Born           1   5.0211398939688769E-002
 Born           2   2.1414125266423502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7022226337884137     
 Born           1   4.5204685394981188E-002
 Born           2   1.9853339718103804E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2095004724019471     
 Born           1   4.5204685395538152E-002
 Born           2   1.9853339722758037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4137871778475075     
 Born           1   4.5204685394979259E-002
 Born           2   1.9853339717769495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7115646404445499     
 Born           1   5.0211398939687478E-002
 Born           2   2.1414125266514680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4241458047459323     
 Born           1   4.5204685395539887E-002
 Born           2   1.9853339722925188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4137871778409297     
 Born           1   4.5204685395535169E-002
 Born           2   1.9853339722698680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4158308248109570     
 Born           1   5.0211398939688526E-002
 Born           2   2.1414125266381383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7022226337885473     
 Born           1   4.5204685394986954E-002
 Born           2   1.9853339718149302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4137871778515940     
 Born           1   4.5204685395529257E-002
 Born           2   1.9853339722587413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2095004723924028     
 Born           1   4.5204685394986628E-002
 Born           2   1.9853339717451493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7115646404447147     
 Born           1   5.0211398939693418E-002
 Born           2   2.1414125265859792E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.99588349097576     
 Born           1   1.7881924621878584E-003
 Born           2   1.8341231520422823E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.41231868896040     
 Born           1   5.0211398939688769E-002
 Born           2   2.1414125266423502E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7022226337884137     
 Born           1   4.5204685394981188E-002
 Born           2   1.9853339718103804E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2095004724019471     
 Born           1   4.5204685395538152E-002
 Born           2   1.9853339722758037E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.4137871778475075     
 Born           1   4.5204685394979259E-002
 Born           2   1.9853339717769495E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7115646404445499     
 Born           1   5.0211398939687478E-002
 Born           2   2.1414125266514680E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.4241458047459323     
 Born           1   4.5204685395539887E-002
 Born           2   1.9853339722925188E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.4137871778409297     
 Born           1   4.5204685395535169E-002
 Born           2   1.9853339722698680E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.4158308248109570     
 Born           1   5.0211398939688526E-002
 Born           2   2.1414125266381383E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7022226337885473     
 Born           1   4.5204685394986954E-002
 Born           2   1.9853339718149302E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.4137871778515940     
 Born           1   4.5204685395529257E-002
 Born           2   1.9853339722587413E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2095004723924028     
 Born           1   4.5204685394986628E-002
 Born           2   1.9853339717451493E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7115646404447147     
 Born           1   5.0211398939693418E-002
 Born           2   2.1414125265859792E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.35420095409506     
 Born           1   1.6205502657599580E-003
 Born           2   1.6305549223663374E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.56786483878858     
 Born           1   5.2444273698667852E-002
 Born           2   2.2413753546364468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8266418300978802     
 Born           1   4.7203779793327148E-002
 Born           2   2.0784716648781460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3174022964498047     
 Born           1   4.7203779793915691E-002
 Born           2   2.0784716654304004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6630982739090294     
 Born           1   4.7203779793329834E-002
 Born           2   2.0784716649266380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8364564815834217     
 Born           1   5.2444273698663411E-002
 Born           2   2.2413753546465901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6402485188043139     
 Born           1   4.7203779793911105E-002
 Born           2   2.0784716654714309E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6630982739023077     
 Born           1   4.7203779793910092E-002
 Born           2   2.0784716654351278E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6314830451801976     
 Born           1   5.2444273698668206E-002
 Born           2   2.2413753546471395E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8266418300979925     
 Born           1   4.7203779793331554E-002
 Born           2   2.0784716649016363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6630982739132980     
 Born           1   4.7203779793915622E-002
 Born           2   2.0784716655312501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3174022964398060     
 Born           1   4.7203779793328876E-002
 Born           2   2.0784716649491125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8364564815836033     
 Born           1   5.2444273698662530E-002
 Born           2   2.2413753546754670E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   366.53838336640382     
 Born           1   1.6205502657599580E-003
 Born           2   1.6305549223663374E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.56786483878858     
 Born           1   5.2444273698667852E-002
 Born           2   2.2413753546364468E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8266418300978802     
 Born           1   4.7203779793327148E-002
 Born           2   2.0784716648781460E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3174022964498047     
 Born           1   4.7203779793915691E-002
 Born           2   2.0784716654304004E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6630982739090294     
 Born           1   4.7203779793329834E-002
 Born           2   2.0784716649266380E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8364564815834217     
 Born           1   5.2444273698663411E-002
 Born           2   2.2413753546465901E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.6402485188043139     
 Born           1   4.7203779793911105E-002
 Born           2   2.0784716654714309E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6630982739023077     
 Born           1   4.7203779793910092E-002
 Born           2   2.0784716654351278E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.6314830451801976     
 Born           1   5.2444273698668206E-002
 Born           2   2.2413753546471395E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8266418300979925     
 Born           1   4.7203779793331554E-002
 Born           2   2.0784716649016363E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6630982739132980     
 Born           1   4.7203779793915622E-002
 Born           2   2.0784716655312501E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3174022964398060     
 Born           1   4.7203779793328876E-002
 Born           2   2.0784716649491125E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8364564815836033     
 Born           1   5.2444273698662530E-002
 Born           2   2.2413753546754670E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.44339682166378     
 Born           1   1.5276819846054700E-003
 Born           2   1.5158659000411638E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   338.76451284857757     
 Born           1   5.3722690776201405E-002
 Born           2   2.2984630719812812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8989805812615907     
 Born           1   4.8348698975567178E-002
 Born           2   2.1316487011920738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3801363319201450     
 Born           1   4.8348698976176850E-002
 Born           2   2.1316487018336797E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8080455038164649     
 Born           1   4.8348698975565658E-002
 Born           2   2.1316487012135941E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9090649269520878     
 Born           1   5.3722690776201433E-002
 Born           2   2.2984630719766671E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7658861203927065     
 Born           1   4.8348698976175421E-002
 Born           2   2.1316487017423346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8080455038096082     
 Born           1   4.8348698976173832E-002
 Born           2   2.1316487017252240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7568642374699062     
 Born           1   5.3722690776198331E-002
 Born           2   2.2984630720003426E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8989805812617293     
 Born           1   4.8348698975563875E-002
 Born           2   2.1316487012030115E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8080455038209298     
 Born           1   4.8348698976183276E-002
 Born           2   2.1316487017709711E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3801363319098621     
 Born           1   4.8348698975564153E-002
 Born           2   2.1316487011576455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9090649269522673     
 Born           1   5.3722690776194265E-002
 Born           2   2.2984630719783311E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   365.97012219586912     
 Born           1   1.5276819846054700E-003
 Born           2   1.5158659000411638E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.76451284857757     
 Born           1   5.3722690776201405E-002
 Born           2   2.2984630719812812E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8989805812615907     
 Born           1   4.8348698975567178E-002
 Born           2   2.1316487011920738E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3801363319201450     
 Born           1   4.8348698976176850E-002
 Born           2   2.1316487018336797E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8080455038164649     
 Born           1   4.8348698975565658E-002
 Born           2   2.1316487012135941E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9090649269520878     
 Born           1   5.3722690776201433E-002
 Born           2   2.2984630719766671E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.7658861203927065     
 Born           1   4.8348698976175421E-002
 Born           2   2.1316487017423346E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8080455038096082     
 Born           1   4.8348698976173832E-002
 Born           2   2.1316487017252240E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.7568642374699062     
 Born           1   5.3722690776198331E-002
 Born           2   2.2984630720003426E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8989805812617293     
 Born           1   4.8348698975563875E-002
 Born           2   2.1316487012030115E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8080455038209298     
 Born           1   4.8348698976183276E-002
 Born           2   2.1316487017709711E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3801363319098621     
 Born           1   4.8348698975564153E-002
 Born           2   2.1316487011576455E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9090649269522673     
 Born           1   5.3722690776194265E-002
 Born           2   2.2984630719783311E-004
 end RHOVAL
10.11.2023 12:25:08:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:08:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.87883009
          p =  0.94836892
          d =  9.98506201
          ns   9.98506201
          -------------------
          TOT 11.80903619
   ==========================
      2   s =  0.71286060
          p =  0.71128741
          d =  9.54864892
          ns   9.54864892
          -------------------
          TOT 10.96856309
   ==========================
      3   s =  0.71286765
          p =  0.71128020
          d =  9.54865140
          ns   9.54865140
          -------------------
          TOT 10.96856530
   ==========================
      4   s =  0.71286765
          p =  0.71128020
          d =  9.54865140
          ns   9.54865140
          -------------------
          TOT 10.96856530
   ==========================
      5   s =  0.71286765
          p =  0.71128020
          d =  9.54865140
          ns   9.54865140
          -------------------
          TOT 10.96856530
   ==========================
      6   s =  0.71286060
          p =  0.71128741
          d =  9.54864892
          ns   9.54864892
          -------------------
          TOT 10.96856309
   ==========================
      7   s =  0.71286765
          p =  0.71128020
          d =  9.54865140
          ns   9.54865140
          -------------------
          TOT 10.96856530
   ==========================
      8   s =  0.71286765
          p =  0.71128020
          d =  9.54865140
          ns   9.54865140
          -------------------
          TOT 10.96856530
   ==========================
      9   s =  0.71286060
          p =  0.71128741
          d =  9.54864892
          ns   9.54864892
          -------------------
          TOT 10.96856309
   ==========================
     10   s =  0.71286765
          p =  0.71128020
          d =  9.54865140
          ns   9.54865140
          -------------------
          TOT 10.96856530
   ==========================
     11   s =  0.71286765
          p =  0.71128020
          d =  9.54865140
          ns   9.54865140
          -------------------
          TOT 10.96856530
   ==========================
     12   s =  0.71286765
          p =  0.71128020
          d =  9.54865140
          ns   9.54865140
          -------------------
          TOT 10.96856530
   ==========================
     13   s =  0.71286060
          p =  0.71128741
          d =  9.54864892
          ns   9.54864892
          -------------------
          TOT 10.96856309

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

10.11.2023 12:25:08:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:08:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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
10.11.2023 12:25:08:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:08:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.809036
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.190964

  Atom    2 charge in wigner seitz cell =   28.968563
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031437

  Atom    3 charge in wigner seitz cell =   28.968565
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031435

  Atom    4 charge in wigner seitz cell =   28.968565
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031435

  Atom    5 charge in wigner seitz cell =   28.968565
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031435

  Atom    6 charge in wigner seitz cell =   28.968563
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031437

  Atom    7 charge in wigner seitz cell =   28.968565
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031435

  Atom    8 charge in wigner seitz cell =   28.968565
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031435

  Atom    9 charge in wigner seitz cell =   28.968563
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031437

  Atom   10 charge in wigner seitz cell =   28.968565
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031435

  Atom   11 charge in wigner seitz cell =   28.968565
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031435

  Atom   12 charge in wigner seitz cell =   28.968565
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031435

  Atom   13 charge in wigner seitz cell =   28.968563
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.031437

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:25:08:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:08:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:08:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:08:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:25:08:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:08:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:08:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:08:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:25:09:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:09:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:09:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:09:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:09:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:09:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  9.8891D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.3388D-02
      rms-error for atom  2 :v+ + v- =  8.2725D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.1823D-02
      rms-error for atom  3 :v+ + v- =  8.2728D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.1831D-02
      rms-error for atom  4 :v+ + v- =  8.2728D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.1831D-02
      rms-error for atom  5 :v+ + v- =  8.2728D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.1831D-02
      rms-error for atom  6 :v+ + v- =  8.2725D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.1823D-02
      rms-error for atom  7 :v+ + v- =  8.2728D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.1831D-02
      rms-error for atom  8 :v+ + v- =  8.2728D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.1831D-02
      rms-error for atom  9 :v+ + v- =  8.2725D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.1823D-02
      rms-error for atom 10 :v+ + v- =  8.2728D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.1831D-02
      rms-error for atom 11 :v+ + v- =  8.2728D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.1831D-02
      rms-error for atom 12 :v+ + v- =  8.2728D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.1831D-02
      rms-error for atom 13 :v+ + v- =  8.2725D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.1823D-02
      ITERATION   2 average rms-error : v+ + v- =  3.3039D-02
10.11.2023 12:25:09:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:09:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   9.2718810055993045E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   7.3744253575485207E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   9.4474881550246814E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   7.0170144529801812E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   3.6787900905799640E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.7581417736460451E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.1594974842317205E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.6445694076965613E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   8.8520834264673678E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.8388887346227063E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.5728848260233264E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.8442584915946710E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.1484325826037154E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.2945059863006441E-018
 cutting pot. ispin           1 iatom           1 ilm          16 rms   7.2952546595042612E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.5896815318777139E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   3.5511747492045690E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   7.0874499135568534E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.5899045169605997E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.0974446033554941E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   9.8916193905763415E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.8753928066435916E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.0719809822709905E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.4273797469481809E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   6.7326771210854556E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.6111098445352980E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.4076298466545590E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.1538032891032852E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.6888134451549830E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.6989073088982664E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.6888134451644069E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.6189740052721896E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.4076298466234369E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   2.9273529100290222E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.2297030782018000E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.5763674264037844E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.0772550780884525E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.8885809798714494E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.4119145878244217E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.3987872103167063E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   9.2857796700998797E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.0523680667065922E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.9190961660109996E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.4786890266768210E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.4976054518211117E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.2793543708048209E-016
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.0151807705965567E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.1778917718405969E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.3338676180732647E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.0556726023764083E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.7779160670008473E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.1207620084169551E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.5553827979916706E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.7374036722556428E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.2655765942559557E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.2912240156622980E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2639673898090815E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   3.0146300735939063E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.3452975811799386E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   8.5283250572184206E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.0630335105369882E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.4786890266750581E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.1920866748256557E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.4976054518201435E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.1207620084161951E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.1334956104687890E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.0556726023801196E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.3338676180672668E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.2309042470977045E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.7779160669839381E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   9.9824694177435881E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   8.6641492374456125E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.3452975811924037E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.9641602927283219E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2639673899582420E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.1692595277897741E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   3.0146300735933588E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.0295685470119880E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.6961832084788836E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   4.4030709112631004E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.0806588579879984E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.4786890266781720E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.4976054518200220E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.4728073829574869E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.4029716560742783E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.1745306298319471E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.3338676180734305E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.0556726023765731E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.7779160670007074E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.1207620084159295E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.0456521351298589E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.1923810928351498E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   4.6523888126936177E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   9.5923687842168011E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2639673898091192E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   3.0146300735938260E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.3452975811799023E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   6.0247501761319995E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.7742654880326597E-016
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.3147633984306074E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.9451523283234096E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.4076298466547498E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.5703143637461823E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.6888134451560770E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   6.1794990120005555E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.6888134451650466E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   7.6557211903325606E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.4076298466233361E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   2.9212742161695082E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.4866393478986950E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.5763674264037469E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.9661767087097084E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   9.1168858791671479E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.0240195003335775E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.5054242095382326E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.0963096108598427E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.4487939643163996E-018
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.4786890266758095E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.0171176012959570E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.4976054518192013E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.1207620084150383E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.8303714093651841E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.0556726023804687E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.3338676180673080E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.4703113660824563E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.7779160669836854E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   6.9499964231587098E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   7.4196143803403579E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.3452975811923831E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   5.2909814611280496E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2639673899582837E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   8.2645482413039758E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   3.0146300735932373E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.0996367463928888E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.4471841834597140E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.8123484490742185E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.4786890266731835E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.8716465131142807E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.4976054518205175E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.1207620084160607E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.4030710439590236E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.0556726023803234E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.3338676180668386E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   9.8386514478070846E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.7779160669841603E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.2999633820315660E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.4070171042847722E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.3452975811923955E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.8581176937385273E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2639673899581926E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.1118113588418192E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   3.0146300735933517E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.8426727850635284E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.2352533926074810E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.8346174121023257E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.1564400627995096E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.9563138289043677E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.4076298466545535E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.9654106822156460E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.6888134451556780E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.7122555479560248E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.6888134451646367E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.0505734863486013E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.4076298466231561E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   2.9204438408162891E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.0871955300449918E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.5763674264036841E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   8.1461076489477845E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.1007090601025361E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.0318080161470155E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.4986045273319471E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.0068006049603842E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   5.7493065811182268E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.7320336862277660E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.4786890266774390E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.4976054518192674E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   8.0041148777422782E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   8.4874505275026440E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   5.4548217047508455E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.3338676180733351E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.0556726023763509E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.7779160670003919E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.1207620084160054E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   6.3732742080306875E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.1842278503993413E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.4210887625913763E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   8.4464093542159586E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2639673898091219E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   3.0146300735939209E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.3452975811800074E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.0376194716250247E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   3.3538172285774863E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.4786890266751373E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.4451747721141209E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.4976054518214087E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.1207620084159046E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   8.6040693957843860E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.0556726023803722E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.3338676180673590E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.0956228158064124E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.7779160669841581E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.0812709093940567E-016
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.0375917592385664E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.3452975811923007E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   4.6303545480934146E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2639673899582406E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.4359822212670806E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   3.0146300735936195E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   3.3160089552381441E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.1789244968841592E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.3879247635907533E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.7264894216382737E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.4786890266796259E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.4976054518199321E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.0941668406216643E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.1177474080873215E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.4995856748536294E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.3338676180738414E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.0556726023766273E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.7779160670005361E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.1207620084158568E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   7.7003751892990758E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.8937067374221602E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.3955862852496068E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.4857745716836091E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2639673898091726E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   3.0146300735939182E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.3452975811799082E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.1369652495802292E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.7781212507074779E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.4909385024852808E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.3296029555152312E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.4076298466547476E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.8061278065375879E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.6888134451554579E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.1798971568643178E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.6888134451639016E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   2.9463339414453681E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.4076298466232429E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   2.9149375553073544E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.8038570995418323E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.5763674264037567E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   6.5166903449169342E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   9.0639914925699356E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.7296658771116132E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.3156985683278225E-017
10.11.2023 12:25:09:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:09:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:09:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:09:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.43222439 p =  -472.03163920

       valence  contribution :  s =    -0.42084599 p =    -0.28403599
                                d =    -5.39312260
                                ns      0.00126747
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2061.56060071
                                   band energy per atom :   -6.0967371137

     coulomb  contribution :   0   1543.62374828  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000013
     --------------------------------------------------------------------
     tot. coulomb contribution :   1543.62374840

     ex.-cor. contribution :   0   -137.89287165  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00172593
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.89114572

     eff. pot. contribution     :  -2935.85131775
     total double counting contribution                 :  -1530.11871507

   Total contribution of atom  1 = -3591.67931578
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30092488 p =  -429.12810288

       valence  contribution :  s =    -0.28576801 p =    -0.20039170
                                d =    -1.87983281
                                ns      0.00152576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79349451
                                   band energy per atom :   -2.3644667575

     coulomb  contribution :   0   1423.45779975  1     -0.00032298
                               2      0.00000437  3      0.00000899
                               4      0.00003602
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45752615

     ex.-cor. contribution :   0   -130.09780069  1     -0.00013234
                               2     -0.00001008  3      0.00000024
                               4      0.00209061
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585226

     eff. pot. contribution     :  -2703.04578746
     total double counting contribution                 :  -1409.68411357

   Total contribution of atom  2 = -3309.47760808
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30090793 p =  -429.12807253

       valence  contribution :  s =    -0.28576746 p =    -0.20038384
                                d =    -1.87981860
                                ns      0.00152582
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79342455
                                   band energy per atom :   -2.3644440852

     coulomb  contribution :   0   1423.45804087  1     -0.00032302
                               2      0.00000467  3      0.00000898
                               4      0.00003604
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45776755

     ex.-cor. contribution :   0   -130.09780521  1     -0.00013238
                               2     -0.00001019  3      0.00000024
                               4      0.00209066
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585688

     eff. pot. contribution     :  -2703.04608239
     total double counting contribution                 :  -1409.68417172

   Total contribution of atom  3 = -3309.47759628
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30090793 p =  -429.12807253

       valence  contribution :  s =    -0.28576746 p =    -0.20038384
                                d =    -1.87981860
                                ns      0.00152582
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79342455
                                   band energy per atom :   -2.3644440852

     coulomb  contribution :   0   1423.45804087  1     -0.00032302
                               2      0.00000467  3      0.00000898
                               4      0.00003604
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45776755

     ex.-cor. contribution :   0   -130.09780521  1     -0.00013238
                               2     -0.00001019  3      0.00000024
                               4      0.00209066
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585688

     eff. pot. contribution     :  -2703.04608239
     total double counting contribution                 :  -1409.68417172

   Total contribution of atom  4 = -3309.47759628
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30090793 p =  -429.12807253

       valence  contribution :  s =    -0.28576746 p =    -0.20038384
                                d =    -1.87981860
                                ns      0.00152582
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79342455
                                   band energy per atom :   -2.3644440852

     coulomb  contribution :   0   1423.45804087  1     -0.00032302
                               2      0.00000467  3      0.00000898
                               4      0.00003604
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45776755

     ex.-cor. contribution :   0   -130.09780521  1     -0.00013238
                               2     -0.00001019  3      0.00000024
                               4      0.00209066
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585688

     eff. pot. contribution     :  -2703.04608239
     total double counting contribution                 :  -1409.68417172

   Total contribution of atom  5 = -3309.47759628
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30092488 p =  -429.12810288

       valence  contribution :  s =    -0.28576801 p =    -0.20039170
                                d =    -1.87983281
                                ns      0.00152576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79349451
                                   band energy per atom :   -2.3644667575

     coulomb  contribution :   0   1423.45779975  1     -0.00032298
                               2      0.00000437  3      0.00000899
                               4      0.00003602
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45752615

     ex.-cor. contribution :   0   -130.09780069  1     -0.00013234
                               2     -0.00001008  3      0.00000024
                               4      0.00209061
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585226

     eff. pot. contribution     :  -2703.04578746
     total double counting contribution                 :  -1409.68411357

   Total contribution of atom  6 = -3309.47760808
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30090793 p =  -429.12807253

       valence  contribution :  s =    -0.28576746 p =    -0.20038384
                                d =    -1.87981860
                                ns      0.00152582
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79342455
                                   band energy per atom :   -2.3644440852

     coulomb  contribution :   0   1423.45804087  1     -0.00032302
                               2      0.00000467  3      0.00000898
                               4      0.00003604
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45776755

     ex.-cor. contribution :   0   -130.09780521  1     -0.00013238
                               2     -0.00001019  3      0.00000024
                               4      0.00209066
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585688

     eff. pot. contribution     :  -2703.04608239
     total double counting contribution                 :  -1409.68417172

   Total contribution of atom  7 = -3309.47759628
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30090793 p =  -429.12807253

       valence  contribution :  s =    -0.28576746 p =    -0.20038384
                                d =    -1.87981860
                                ns      0.00152582
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79342455
                                   band energy per atom :   -2.3644440852

     coulomb  contribution :   0   1423.45804087  1     -0.00032302
                               2      0.00000467  3      0.00000898
                               4      0.00003604
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45776755

     ex.-cor. contribution :   0   -130.09780521  1     -0.00013238
                               2     -0.00001019  3      0.00000024
                               4      0.00209066
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585688

     eff. pot. contribution     :  -2703.04608239
     total double counting contribution                 :  -1409.68417172

   Total contribution of atom  8 = -3309.47759628
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30092488 p =  -429.12810288

       valence  contribution :  s =    -0.28576801 p =    -0.20039170
                                d =    -1.87983281
                                ns      0.00152576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79349451
                                   band energy per atom :   -2.3644667575

     coulomb  contribution :   0   1423.45779975  1     -0.00032298
                               2      0.00000437  3      0.00000899
                               4      0.00003602
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45752615

     ex.-cor. contribution :   0   -130.09780069  1     -0.00013234
                               2     -0.00001008  3      0.00000024
                               4      0.00209061
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585226

     eff. pot. contribution     :  -2703.04578746
     total double counting contribution                 :  -1409.68411357

   Total contribution of atom  9 = -3309.47760808
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30090793 p =  -429.12807253

       valence  contribution :  s =    -0.28576746 p =    -0.20038384
                                d =    -1.87981860
                                ns      0.00152582
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79342455
                                   band energy per atom :   -2.3644440852

     coulomb  contribution :   0   1423.45804087  1     -0.00032302
                               2      0.00000467  3      0.00000898
                               4      0.00003604
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45776755

     ex.-cor. contribution :   0   -130.09780521  1     -0.00013238
                               2     -0.00001019  3      0.00000024
                               4      0.00209066
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585688

     eff. pot. contribution     :  -2703.04608239
     total double counting contribution                 :  -1409.68417172

   Total contribution of atom 10 = -3309.47759628
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30090793 p =  -429.12807253

       valence  contribution :  s =    -0.28576746 p =    -0.20038384
                                d =    -1.87981860
                                ns      0.00152582
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79342455
                                   band energy per atom :   -2.3644440852

     coulomb  contribution :   0   1423.45804087  1     -0.00032302
                               2      0.00000467  3      0.00000898
                               4      0.00003604
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45776755

     ex.-cor. contribution :   0   -130.09780521  1     -0.00013238
                               2     -0.00001019  3      0.00000024
                               4      0.00209066
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585688

     eff. pot. contribution     :  -2703.04608239
     total double counting contribution                 :  -1409.68417172

   Total contribution of atom 11 = -3309.47759628
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30090793 p =  -429.12807253

       valence  contribution :  s =    -0.28576746 p =    -0.20038384
                                d =    -1.87981860
                                ns      0.00152582
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79342455
                                   band energy per atom :   -2.3644440852

     coulomb  contribution :   0   1423.45804087  1     -0.00032302
                               2      0.00000467  3      0.00000898
                               4      0.00003604
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45776755

     ex.-cor. contribution :   0   -130.09780521  1     -0.00013238
                               2     -0.00001019  3      0.00000024
                               4      0.00209066
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585688

     eff. pot. contribution     :  -2703.04608239
     total double counting contribution                 :  -1409.68417172

   Total contribution of atom 12 = -3309.47759628
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.30092488 p =  -429.12810288

       valence  contribution :  s =    -0.28576801 p =    -0.20039170
                                d =    -1.87983281
                                ns      0.00152576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.79349451
                                   band energy per atom :   -2.3644667575

     coulomb  contribution :   0   1423.45779975  1     -0.00032298
                               2      0.00000437  3      0.00000899
                               4      0.00003602
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.45752615

     ex.-cor. contribution :   0   -130.09780069  1     -0.00013234
                               2     -0.00001008  3      0.00000024
                               4      0.00209061
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09585226

     eff. pot. contribution     :  -2703.04578746
     total double counting contribution                 :  -1409.68411357

   Total contribution of atom 13 = -3309.47760808
                                   sum of band energies :  -34.4701568251
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.41051831
                                eV  :  -589204.75443001
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:25:09:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:25:09:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1186.8138653013293     
 Born           1   2.0865039251823307E-002
 Born           2   2.8261055936674529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   126.35222348511563     
 Born           1   4.6485822721517807E-002
 Born           2   1.3897499173275735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8788047780170354     
 Born           1   4.3127166632428521E-002
 Born           2   1.2098586900690220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8784333403625810     
 Born           1   4.3127166632716346E-002
 Born           2   1.2098586902118046E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.753742444466948     
 Born           1   4.3127166632431997E-002
 Born           2   1.2098586900335026E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8791910491958257     
 Born           1   4.6485822721529610E-002
 Born           2   1.3897499172569006E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.753581797467188     
 Born           1   4.3127166632708658E-002
 Born           2   1.2098586901366996E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.753742444460723     
 Born           1   4.3127166632722445E-002
 Born           2   1.2098586902461970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.753757082580218     
 Born           1   4.6485822721526175E-002
 Born           2   1.3897499172470956E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8788047780172503     
 Born           1   4.3127166632423775E-002
 Born           2   1.2098586897517538E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.753742444463972     
 Born           1   4.3127166632716936E-002
 Born           2   1.2098586900819283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8784333403616227     
 Born           1   4.3127166632424115E-002
 Born           2   1.2098586899362021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8791910491958888     
 Born           1   4.6485822721523885E-002
 Born           2   1.3897499171945150E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1237.5766189666167     
 Born           1   2.0865039251823307E-002
 Born           2   2.8261055936674529E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   126.35222348511563     
 Born           1   4.6485822721517807E-002
 Born           2   1.3897499173275735E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8788047780170354     
 Born           1   4.3127166632428521E-002
 Born           2   1.2098586900690220E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8784333403625810     
 Born           1   4.3127166632716346E-002
 Born           2   1.2098586902118046E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.753742444466948     
 Born           1   4.3127166632431997E-002
 Born           2   1.2098586900335026E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8791910491958257     
 Born           1   4.6485822721529610E-002
 Born           2   1.3897499172569006E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.753581797467188     
 Born           1   4.3127166632708658E-002
 Born           2   1.2098586901366996E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.753742444460723     
 Born           1   4.3127166632722445E-002
 Born           2   1.2098586902461970E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.753757082580218     
 Born           1   4.6485822721526175E-002
 Born           2   1.3897499172470956E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8788047780172503     
 Born           1   4.3127166632423775E-002
 Born           2   1.2098586897517538E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.753742444463972     
 Born           1   4.3127166632716936E-002
 Born           2   1.2098586900819283E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8784333403616227     
 Born           1   4.3127166632424115E-002
 Born           2   1.2098586899362021E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8791910491958888     
 Born           1   4.6485822721523885E-002
 Born           2   1.3897499171945150E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   106.49820930623568     
 Born           1   2.0207309888748842E-002
 Born           2   2.7256070874229677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.68553389705262     
 Born           1   4.6050978747541826E-002
 Born           2   1.3751100072206376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8641324528115488     
 Born           1   4.2726225475994632E-002
 Born           2   1.1969638990934430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8637619538965673     
 Born           1   4.2726225476315355E-002
 Born           2   1.1969638992562883E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.724410044479875     
 Born           1   4.2726225476004243E-002
 Born           2   1.1969638990541056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8645178487550771     
 Born           1   4.6050978747536879E-002
 Born           2   1.3751100073416164E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.724250015592688     
 Born           1   4.2726225476314668E-002
 Born           2   1.1969638991909959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.724410044473663     
 Born           1   4.2726225476308652E-002
 Born           2   1.1969638992275660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.724424746800274     
 Born           1   4.6050978747556606E-002
 Born           2   1.3751100073615958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8641324528117584     
 Born           1   4.2726225476001370E-002
 Born           2   1.1969638989316063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.724410044476917     
 Born           1   4.2726225476286170E-002
 Born           2   1.1969638991432550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8637619538956063     
 Born           1   4.2726225475989123E-002
 Born           2   1.1969638990833124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8645178487551268     
 Born           1   4.6050978747550902E-002
 Born           2   1.3751100074416907E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1216.1324428491403     
 Born           1   2.0207309888748842E-002
 Born           2   2.7256070874229677E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.68553389705262     
 Born           1   4.6050978747541826E-002
 Born           2   1.3751100072206376E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8641324528115488     
 Born           1   4.2726225475994632E-002
 Born           2   1.1969638990934430E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8637619538965673     
 Born           1   4.2726225476315355E-002
 Born           2   1.1969638992562883E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.724410044479875     
 Born           1   4.2726225476004243E-002
 Born           2   1.1969638990541056E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8645178487550771     
 Born           1   4.6050978747536879E-002
 Born           2   1.3751100073416164E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.724250015592688     
 Born           1   4.2726225476314668E-002
 Born           2   1.1969638991909959E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.724410044473663     
 Born           1   4.2726225476308652E-002
 Born           2   1.1969638992275660E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.724424746800274     
 Born           1   4.6050978747556606E-002
 Born           2   1.3751100073615958E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8641324528117584     
 Born           1   4.2726225476001370E-002
 Born           2   1.1969638989316063E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.724410044476917     
 Born           1   4.2726225476286170E-002
 Born           2   1.1969638991432550E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8637619538956063     
 Born           1   4.2726225475989123E-002
 Born           2   1.1969638990833124E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8645178487551268     
 Born           1   4.6050978747550902E-002
 Born           2   1.3751100074416907E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   81.006373863157819     
 Born           1   1.8994653915334878E-002
 Born           2   2.5406258638401102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.08662745619880     
 Born           1   4.5139690482845142E-002
 Born           2   1.3445805788689995E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8347357571792191     
 Born           1   4.1886696016657822E-002
 Born           2   1.1702860300402481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8343671417980687     
 Born           1   4.1886696016934684E-002
 Born           2   1.1702860299774588E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.665639866736024     
 Born           1   4.1886696016659834E-002
 Born           2   1.1702860299304397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8351193991512691     
 Born           1   4.5139690482836121E-002
 Born           2   1.3445805790827988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.665481024304494     
 Born           1   4.1886696016935621E-002
 Born           2   1.1702860300871842E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.665639866729844     
 Born           1   4.1886696016945016E-002
 Born           2   1.1702860299882742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.665654700011258     
 Born           1   4.5139690482832243E-002
 Born           2   1.3445805790491137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8347357571794376     
 Born           1   4.1886696016678375E-002
 Born           2   1.1702860301076169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.665639866733066     
 Born           1   4.1886696016956403E-002
 Born           2   1.1702860300366755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8343671417971112     
 Born           1   4.1886696016665517E-002
 Born           2   1.1702860298743335E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8351193991513348     
 Born           1   4.5139690482826990E-002
 Born           2   1.3445805791401276E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1177.1413567313382     
 Born           1   1.8994653915334878E-002
 Born           2   2.5406258638401102E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.08662745619880     
 Born           1   4.5139690482845142E-002
 Born           2   1.3445805788689995E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8347357571792191     
 Born           1   4.1886696016657822E-002
 Born           2   1.1702860300402481E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8343671417980687     
 Born           1   4.1886696016934684E-002
 Born           2   1.1702860299774588E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.665639866736024     
 Born           1   4.1886696016659834E-002
 Born           2   1.1702860299304397E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8351193991512691     
 Born           1   4.5139690482836121E-002
 Born           2   1.3445805790827988E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.665481024304494     
 Born           1   4.1886696016935621E-002
 Born           2   1.1702860300871842E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.665639866729844     
 Born           1   4.1886696016945016E-002
 Born           2   1.1702860299882742E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.665654700011258     
 Born           1   4.5139690482832243E-002
 Born           2   1.3445805790491137E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8347357571794376     
 Born           1   4.1886696016678375E-002
 Born           2   1.1702860301076169E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.665639866733066     
 Born           1   4.1886696016956403E-002
 Born           2   1.1702860300366755E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8343671417971112     
 Born           1   4.1886696016665517E-002
 Born           2   1.1702860298743335E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8351193991513348     
 Born           1   4.5139690482826990E-002
 Born           2   1.3445805791401276E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   93.498978463759613     
 Born           1   1.8602635978205627E-002
 Born           2   2.4812108200664339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   103.21039675688557     
 Born           1   4.4814233567053691E-002
 Born           2   1.3339680088334535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8204717273109186     
 Born           1   4.1586486497240525E-002
 Born           2   1.1610678871157523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8201039648299373     
 Born           1   4.1586486497539668E-002
 Born           2   1.1610678870070092E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.637121165142592     
 Born           1   4.1586486497234419E-002
 Born           2   1.1610678871721605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8208544705095182     
 Born           1   4.4814233567061365E-002
 Born           2   1.3339680087035640E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.636962710050106     
 Born           1   4.1586486497527927E-002
 Born           2   1.1610678870164009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.637121165136424     
 Born           1   4.1586486497536518E-002
 Born           2   1.1610678869968948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.637135953079962     
 Born           1   4.4814233567079698E-002
 Born           2   1.3339680085777068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8204717273111273     
 Born           1   4.1586486497258351E-002
 Born           2   1.1610678871605254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.637121165139648     
 Born           1   4.1586486497515174E-002
 Born           2   1.1610678870055845E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8201039648289878     
 Born           1   4.1586486497236529E-002
 Born           2   1.1610678873600041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8208544705095804     
 Born           1   4.4814233567067631E-002
 Born           2   1.3339680085288865E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.9739027421306     
 Born           1   1.8602635978205627E-002
 Born           2   2.4812108200664339E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   103.21039675688557     
 Born           1   4.4814233567053691E-002
 Born           2   1.3339680088334535E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8204717273109186     
 Born           1   4.1586486497240525E-002
 Born           2   1.1610678871157523E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8201039648299373     
 Born           1   4.1586486497539668E-002
 Born           2   1.1610678870070092E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.637121165142592     
 Born           1   4.1586486497234419E-002
 Born           2   1.1610678871721605E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8208544705095182     
 Born           1   4.4814233567061365E-002
 Born           2   1.3339680087035640E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.636962710050106     
 Born           1   4.1586486497527927E-002
 Born           2   1.1610678870164009E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.637121165136424     
 Born           1   4.1586486497536518E-002
 Born           2   1.1610678869968948E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.637135953079962     
 Born           1   4.4814233567079698E-002
 Born           2   1.3339680085777068E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8204717273111273     
 Born           1   4.1586486497258351E-002
 Born           2   1.1610678871605254E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.637121165139648     
 Born           1   4.1586486497515174E-002
 Born           2   1.1610678870055845E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8201039648289878     
 Born           1   4.1586486497236529E-002
 Born           2   1.1610678873600041E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8208544705095804     
 Born           1   4.4814233567067631E-002
 Born           2   1.3339680085288865E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   103.85910523485903     
 Born           1   1.8641275094000820E-002
 Born           2   2.4898304646031344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   104.77172322455267     
 Born           1   4.4878289440562102E-002
 Born           2   1.3373710623776138E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8038530825966870     
 Born           1   4.1643504996504314E-002
 Born           2   1.1640377906396329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8034861215545330     
 Born           1   4.1643504996776756E-002
 Born           2   1.1640377909792572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.603888934344090     
 Born           1   4.1643504996500630E-002
 Born           2   1.1640377905624964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8042346318728919     
 Born           1   4.4878289440538573E-002
 Born           2   1.3373710625304132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.603730344478016     
 Born           1   4.1643504996781475E-002
 Born           2   1.1640377909939878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.603888934337931     
 Born           1   4.1643504996778664E-002
 Born           2   1.1640377908587325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.603903329943735     
 Born           1   4.4878289440549765E-002
 Born           2   1.3373710624976150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8038530825968948     
 Born           1   4.1643504996497424E-002
 Born           2   1.1640377906623493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.603888934341164     
 Born           1   4.1643504996766445E-002
 Born           2   1.1640377909830623E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8034861215535907     
 Born           1   4.1643504996491491E-002
 Born           2   1.1640377906214486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8042346318729505     
 Born           1   4.4878289440545109E-002
 Born           2   1.3373710625896228E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1161.6548914740608     
 Born           1   1.8641275094000820E-002
 Born           2   2.4898304646031344E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   104.77172322455267     
 Born           1   4.4878289440562102E-002
 Born           2   1.3373710623776138E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8038530825966870     
 Born           1   4.1643504996504314E-002
 Born           2   1.1640377906396329E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8034861215545330     
 Born           1   4.1643504996776756E-002
 Born           2   1.1640377909792572E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.603888934344090     
 Born           1   4.1643504996500630E-002
 Born           2   1.1640377905624964E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8042346318728919     
 Born           1   4.4878289440538573E-002
 Born           2   1.3373710625304132E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.603730344478016     
 Born           1   4.1643504996781475E-002
 Born           2   1.1640377909939878E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.603888934337931     
 Born           1   4.1643504996778664E-002
 Born           2   1.1640377908587325E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.603903329943735     
 Born           1   4.4878289440549765E-002
 Born           2   1.3373710624976150E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8038530825968948     
 Born           1   4.1643504996497424E-002
 Born           2   1.1640377906623493E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.603888934341164     
 Born           1   4.1643504996766445E-002
 Born           2   1.1640377909830623E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8034861215535907     
 Born           1   4.1643504996491491E-002
 Born           2   1.1640377906214486E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8042346318729505     
 Born           1   4.4878289440545109E-002
 Born           2   1.3373710625896228E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   106.17983739572018     
 Born           1   1.8712056298311623E-002
 Born           2   2.5055876377736758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.65256298099527     
 Born           1   4.4996283179330694E-002
 Born           2   1.3435879933974183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7743084860836227     
 Born           1   4.1748620669064422E-002
 Born           2   1.1702117901145506E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7739429507167639     
 Born           1   4.1748620669341312E-002
 Born           2   1.1702117902611678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.544808747291405     
 Born           1   4.1748620669062660E-002
 Born           2   1.1702117901583477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7746879128926736     
 Born           1   4.4996283179312806E-002
 Born           2   1.3435879935314919E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.544649919214558     
 Born           1   4.1748620669339750E-002
 Born           2   1.1702117902266136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.544808747285272     
 Born           1   4.1748620669348147E-002
 Born           2   1.1702117902040687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.544822446359245     
 Born           1   4.4996283179312493E-002
 Born           2   1.3435879934764139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7743084860838332     
 Born           1   4.1748620669044882E-002
 Born           2   1.1702117901449635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.544808747288501     
 Born           1   4.1748620669338800E-002
 Born           2   1.1702117901527927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7739429507158295     
 Born           1   4.1748620669070882E-002
 Born           2   1.1702117899357295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7746879128927242     
 Born           1   4.4996283179336571E-002
 Born           2   1.3435879933455306E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1157.5352080394894     
 Born           1   1.8712056298311623E-002
 Born           2   2.5055876377736758E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.65256298099527     
 Born           1   4.4996283179330694E-002
 Born           2   1.3435879933974183E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7743084860836227     
 Born           1   4.1748620669064422E-002
 Born           2   1.1702117901145506E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7739429507167639     
 Born           1   4.1748620669341312E-002
 Born           2   1.1702117902611678E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.544808747291405     
 Born           1   4.1748620669062660E-002
 Born           2   1.1702117901583477E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7746879128926736     
 Born           1   4.4996283179312806E-002
 Born           2   1.3435879935314919E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.544649919214558     
 Born           1   4.1748620669339750E-002
 Born           2   1.1702117902266136E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.544808747285272     
 Born           1   4.1748620669348147E-002
 Born           2   1.1702117902040687E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.544822446359245     
 Born           1   4.4996283179312493E-002
 Born           2   1.3435879934764139E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7743084860838332     
 Born           1   4.1748620669044882E-002
 Born           2   1.1702117901449635E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.544808747288501     
 Born           1   4.1748620669338800E-002
 Born           2   1.1702117901527927E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7739429507158295     
 Born           1   4.1748620669070882E-002
 Born           2   1.1702117899357295E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7746879128927242     
 Born           1   4.4996283179336571E-002
 Born           2   1.3435879933455306E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   110.13626734257376     
 Born           1   1.8817000941832886E-002
 Born           2   2.5288964675507379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   111.98142798244892     
 Born           1   4.5172986816620159E-002
 Born           2   1.3527840593109691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7324257689821554     
 Born           1   4.1906226718681765E-002
 Born           2   1.1793259692915406E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7320622565464712     
 Born           1   4.1906226718972851E-002
 Born           2   1.1793259695052912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.461056106807659     
 Born           1   4.1906226718666367E-002
 Born           2   1.1793259692562049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7328021871147241     
 Born           1   4.5172986816594762E-002
 Born           2   1.3527840593947408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.460896943955104     
 Born           1   4.1906226718979561E-002
 Born           2   1.1793259694677492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.461056106801559     
 Born           1   4.1906226718974655E-002
 Born           2   1.1793259695948069E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.461068820500648     
 Born           1   4.5172986816612581E-002
 Born           2   1.3527840594726288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7324257689823659     
 Born           1   4.1906226718670947E-002
 Born           2   1.1793259692122810E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.461056106804794     
 Born           1   4.1906226718943312E-002
 Born           2   1.1793259693495762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7320622565455643     
 Born           1   4.1906226718689446E-002
 Born           2   1.1793259692290442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7328021871147881     
 Born           1   4.5172986816611124E-002
 Born           2   1.3527840594415363E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1151.6924877613667     
 Born           1   1.8817000941832886E-002
 Born           2   2.5288964675507379E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   111.98142798244892     
 Born           1   4.5172986816620159E-002
 Born           2   1.3527840593109691E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7324257689821554     
 Born           1   4.1906226718681765E-002
 Born           2   1.1793259692915406E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7320622565464712     
 Born           1   4.1906226718972851E-002
 Born           2   1.1793259695052912E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.461056106807659     
 Born           1   4.1906226718666367E-002
 Born           2   1.1793259692562049E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7328021871147241     
 Born           1   4.5172986816594762E-002
 Born           2   1.3527840593947408E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.460896943955104     
 Born           1   4.1906226718979561E-002
 Born           2   1.1793259694677492E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.461056106801559     
 Born           1   4.1906226718974655E-002
 Born           2   1.1793259695948069E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.461068820500648     
 Born           1   4.5172986816612581E-002
 Born           2   1.3527840594726288E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7324257689823659     
 Born           1   4.1906226718670947E-002
 Born           2   1.1793259692122810E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.461056106804794     
 Born           1   4.1906226718943312E-002
 Born           2   1.1793259693495762E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7320622565455643     
 Born           1   4.1906226718689446E-002
 Born           2   1.1793259692290442E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7328021871147881     
 Born           1   4.5172986816611124E-002
 Born           2   1.3527840594415363E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   115.99041770144160     
 Born           1   1.8958570845644774E-002
 Born           2   2.5603017446308631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.95341262354967     
 Born           1   4.5415325435884987E-002
 Born           2   1.3652002249830715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6790370869542910     
 Born           1   4.2122696644633896E-002
 Born           2   1.1915996990173106E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6786761562709032     
 Born           1   4.2122696644935606E-002
 Born           2   1.1915996992088215E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.355902976609809     
 Born           1   4.2122696644640391E-002
 Born           2   1.1915996991335384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6820251709077461     
 Born           1   4.5415325435872608E-002
 Born           2   1.3652002249519391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.354135508868611     
 Born           1   4.2122696644936966E-002
 Born           2   1.1915996992229759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.355902976599715     
 Born           1   4.2122696644940567E-002
 Born           2   1.1915996992362005E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.354306554709833     
 Born           1   4.5415325435873177E-002
 Born           2   1.3652002249533936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6790370869544882     
 Born           1   4.2122696644654727E-002
 Born           2   1.1915996990122761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.355902976612420     
 Born           1   4.2122696644928868E-002
 Born           2   1.1915996992415636E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6786761562700221     
 Born           1   4.2122696644625715E-002
 Born           2   1.1915996991313222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6820251709080338     
 Born           1   4.5415325435869659E-002
 Born           2   1.3652002251350958E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1144.2125422918975     
 Born           1   1.8958570845644774E-002
 Born           2   2.5603017446308631E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.95341262354967     
 Born           1   4.5415325435884987E-002
 Born           2   1.3652002249830715E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6790370869542910     
 Born           1   4.2122696644633896E-002
 Born           2   1.1915996990173106E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6786761562709032     
 Born           1   4.2122696644935606E-002
 Born           2   1.1915996992088215E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.355902976609809     
 Born           1   4.2122696644640391E-002
 Born           2   1.1915996991335384E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6820251709077461     
 Born           1   4.5415325435872608E-002
 Born           2   1.3652002249519391E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.354135508868611     
 Born           1   4.2122696644936966E-002
 Born           2   1.1915996992229759E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.355902976599715     
 Born           1   4.2122696644940567E-002
 Born           2   1.1915996992362005E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.354306554709833     
 Born           1   4.5415325435873177E-002
 Born           2   1.3652002249533936E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6790370869544882     
 Born           1   4.2122696644654727E-002
 Born           2   1.1915996990122761E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.355902976612420     
 Born           1   4.2122696644928868E-002
 Born           2   1.1915996992415636E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6786761562700221     
 Born           1   4.2122696644625715E-002
 Born           2   1.1915996991313222E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6820251709080338     
 Born           1   4.5415325435869659E-002
 Born           2   1.3652002251350958E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   124.08189903636914     
 Born           1   1.9138991789070848E-002
 Born           2   2.6003976258638120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.84113919676989     
 Born           1   4.5732464678391302E-002
 Born           2   1.3811585336221470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6834906612595422     
 Born           1   4.2406461014153407E-002
 Born           2   1.2073269426388698E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6148270104609876     
 Born           1   4.2406461014436451E-002
 Born           2   1.2073269428572922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.375191427561775     
 Born           1   4.2406461014153567E-002
 Born           2   1.2073269426126950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6917007796682908     
 Born           1   4.5732464678392523E-002
 Born           2   1.3811585337066150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.226450148148565     
 Born           1   4.2406461014435570E-002
 Born           2   1.2073269429089224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.375191427551638     
 Born           1   4.2406461014426189E-002
 Born           2   1.2073269427476487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.226620198665952     
 Born           1   4.5732464678396575E-002
 Born           2   1.3811585336458932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6834906612597482     
 Born           1   4.2406461014152186E-002
 Born           2   1.2073269425694511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.375191427564417     
 Born           1   4.2406461014424114E-002
 Born           2   1.2073269428532762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6148270104601341     
 Born           1   4.2406461014137205E-002
 Born           2   1.2073269425421294E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6917007796685759     
 Born           1   4.5732464678378430E-002
 Born           2   1.3811585337328774E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1135.1511366981165     
 Born           1   1.9138991789070848E-002
 Born           2   2.6003976258638120E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.84113919676989     
 Born           1   4.5732464678391302E-002
 Born           2   1.3811585336221470E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6834906612595422     
 Born           1   4.2406461014153407E-002
 Born           2   1.2073269426388698E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6148270104609876     
 Born           1   4.2406461014436451E-002
 Born           2   1.2073269428572922E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.375191427561775     
 Born           1   4.2406461014153567E-002
 Born           2   1.2073269426126950E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6917007796682908     
 Born           1   4.5732464678392523E-002
 Born           2   1.3811585337066150E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.226450148148565     
 Born           1   4.2406461014435570E-002
 Born           2   1.2073269429089224E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.375191427551638     
 Born           1   4.2406461014426189E-002
 Born           2   1.2073269427476487E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.226620198665952     
 Born           1   4.5732464678396575E-002
 Born           2   1.3811585336458932E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6834906612597482     
 Born           1   4.2406461014152186E-002
 Born           2   1.2073269425694511E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.375191427564417     
 Born           1   4.2406461014424114E-002
 Born           2   1.2073269428532762E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6148270104601341     
 Born           1   4.2406461014137205E-002
 Born           2   1.2073269425421294E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6917007796685759     
 Born           1   4.5732464678378430E-002
 Born           2   1.3811585337328774E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   134.84042927450790     
 Born           1   1.9358950619533990E-002
 Born           2   2.6496581675620727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   136.00593966499210     
 Born           1   4.6135891743050016E-002
 Born           2   1.4010675818632506E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6977027424290894     
 Born           1   4.2768077740336752E-002
 Born           2   1.2268819015743524E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5417275162292725     
 Born           1   4.2768077740644894E-002
 Born           2   1.2268819018741871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.403695022079379     
 Born           1   4.2768077740328411E-002
 Born           2   1.2268819016441387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7059922940746421     
 Born           1   4.6135891743041363E-002
 Born           2   1.4010675818295230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.080266031745351     
 Born           1   4.2768077740644790E-002
 Born           2   1.2268819018209067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.403695022069199     
 Born           1   4.2768077740635596E-002
 Born           2   1.2268819019401681E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.080434940593234     
 Born           1   4.6135891743048246E-002
 Born           2   1.4010675817191780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6977027424292839     
 Born           1   4.2768077740317906E-002
 Born           2   1.2268819016130641E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.403695022082072     
 Born           1   4.2768077740647607E-002
 Born           2   1.2268819018116281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5417275162284492     
 Born           1   4.2768077740333386E-002
 Born           2   1.2268819015794641E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7059922940749255     
 Born           1   4.6135891743034785E-002
 Born           2   1.4010675817895506E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1124.4713792314224     
 Born           1   1.9358950619533990E-002
 Born           2   2.6496581675620727E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   136.00593966499210     
 Born           1   4.6135891743050016E-002
 Born           2   1.4010675818632506E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6977027424290894     
 Born           1   4.2768077740336752E-002
 Born           2   1.2268819015743524E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5417275162292725     
 Born           1   4.2768077740644894E-002
 Born           2   1.2268819018741871E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.403695022079379     
 Born           1   4.2768077740328411E-002
 Born           2   1.2268819016441387E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7059922940746421     
 Born           1   4.6135891743041363E-002
 Born           2   1.4010675818295230E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.080266031745351     
 Born           1   4.2768077740644790E-002
 Born           2   1.2268819018209067E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.403695022069199     
 Born           1   4.2768077740635596E-002
 Born           2   1.2268819019401681E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.080434940593234     
 Born           1   4.6135891743048246E-002
 Born           2   1.4010675817191780E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6977027424292839     
 Born           1   4.2768077740317906E-002
 Born           2   1.2268819016130641E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.403695022082072     
 Born           1   4.2768077740647607E-002
 Born           2   1.2268819018116281E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5417275162284492     
 Born           1   4.2768077740333386E-002
 Born           2   1.2268819015794641E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7059922940749255     
 Born           1   4.6135891743034785E-002
 Born           2   1.4010675817895506E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   148.79243702047384     
 Born           1   1.9615193885431738E-002
 Born           2   2.7081072650816065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   148.90412052731730     
 Born           1   4.6639490989876499E-002
 Born           2   1.4254284929952936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7179420712345888     
 Born           1   4.3220296317482677E-002
 Born           2   1.2507252902510128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4607079417162252     
 Born           1   4.3220296317785206E-002
 Born           2   1.2507252905632723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.444272312797871     
 Born           1   4.3220296317478563E-002
 Born           2   1.2507252902887539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7263302573193124     
 Born           1   4.6639490989870636E-002
 Born           2   1.4254284930574415E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.918243446020508     
 Born           1   4.3220296317787968E-002
 Born           2   1.2507252904840480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.444272312787611     
 Born           1   4.3220296317788766E-002
 Born           2   1.2507252904588053E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.918411087042085     
 Born           1   4.6639490989864731E-002
 Born           2   1.4254284931381085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7179420712347921     
 Born           1   4.3220296317489783E-002
 Born           2   1.2507252902255970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.444272312800619     
 Born           1   4.3220296317805766E-002
 Born           2   1.2507252905313935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4607079417154267     
 Born           1   4.3220296317474441E-002
 Born           2   1.2507252901930744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7263302573195922     
 Born           1   4.6639490989872169E-002
 Born           2   1.4254284931638792E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1111.9417174243431     
 Born           1   1.9615193885431738E-002
 Born           2   2.7081072650816065E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   148.90412052731730     
 Born           1   4.6639490989876499E-002
 Born           2   1.4254284929952936E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7179420712345888     
 Born           1   4.3220296317482677E-002
 Born           2   1.2507252902510128E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4607079417162252     
 Born           1   4.3220296317785206E-002
 Born           2   1.2507252905632723E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.444272312797871     
 Born           1   4.3220296317478563E-002
 Born           2   1.2507252902887539E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7263302573193124     
 Born           1   4.6639490989870636E-002
 Born           2   1.4254284930574415E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.918243446020508     
 Born           1   4.3220296317787968E-002
 Born           2   1.2507252904840480E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.444272312787611     
 Born           1   4.3220296317788766E-002
 Born           2   1.2507252904588053E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.918411087042085     
 Born           1   4.6639490989864731E-002
 Born           2   1.4254284931381085E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7179420712347921     
 Born           1   4.3220296317489783E-002
 Born           2   1.2507252902255970E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.444272312800619     
 Born           1   4.3220296317805766E-002
 Born           2   1.2507252905313935E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4607079417154267     
 Born           1   4.3220296317474441E-002
 Born           2   1.2507252901930744E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7263302573195922     
 Born           1   4.6639490989872169E-002
 Born           2   1.4254284931638792E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   166.54695345147823     
 Born           1   1.9896253484872336E-002
 Born           2   2.7747028406633186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   165.07515369182966     
 Born           1   4.7259584704409600E-002
 Born           2   1.4548404518764728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7458422343998210     
 Born           1   4.3778088803264344E-002
 Born           2   1.2794103965599283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3731450508315914     
 Born           1   4.3778088803567559E-002
 Born           2   1.2794103967369460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.500193455662593     
 Born           1   4.3778088803268458E-002
 Born           2   1.2794103965697712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7543512386822586     
 Born           1   4.7259584704410829E-002
 Born           2   1.4548404519399330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.743135666100496     
 Born           1   4.3778088803565748E-002
 Born           2   1.2794103967818098E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.500193455652234     
 Born           1   4.3778088803562695E-002
 Born           2   1.2794103967968769E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.743301933790249     
 Born           1   4.7259584704411980E-002
 Born           2   1.4548404518900689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7458422344000217     
 Born           1   4.3778088803253665E-002
 Born           2   1.2794103965089562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.500193455665396     
 Born           1   4.3778088803581444E-002
 Born           2   1.2794103968254147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3731450508308329     
 Born           1   4.3778088803254608E-002
 Born           2   1.2794103965983505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7543512386825428     
 Born           1   4.7259584704408823E-002
 Born           2   1.4548404519616967E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.9747791261714     
 Born           1   1.9896253484872336E-002
 Born           2   2.7747028406633186E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   165.07515369182966     
 Born           1   4.7259584704409600E-002
 Born           2   1.4548404518764728E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7458422343998210     
 Born           1   4.3778088803264344E-002
 Born           2   1.2794103965599283E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3731450508315914     
 Born           1   4.3778088803567559E-002
 Born           2   1.2794103967369460E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.500193455662593     
 Born           1   4.3778088803268458E-002
 Born           2   1.2794103965697712E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7543512386822586     
 Born           1   4.7259584704410829E-002
 Born           2   1.4548404519399330E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.743135666100496     
 Born           1   4.3778088803565748E-002
 Born           2   1.2794103967818098E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.500193455652234     
 Born           1   4.3778088803562695E-002
 Born           2   1.2794103967968769E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.743301933790249     
 Born           1   4.7259584704411980E-002
 Born           2   1.4548404518900689E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7458422344000217     
 Born           1   4.3778088803253665E-002
 Born           2   1.2794103965089562E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.500193455665396     
 Born           1   4.3778088803581444E-002
 Born           2   1.2794103968254147E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3731450508308329     
 Born           1   4.3778088803254608E-002
 Born           2   1.2794103965983505E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7543512386825428     
 Born           1   4.7259584704408823E-002
 Born           2   1.4548404519616967E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   188.72921658200588     
 Born           1   2.0175260011518845E-002
 Born           2   2.8462536828037856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   185.08383813792827     
 Born           1   4.8014881154947862E-002
 Born           2   1.4900038356848672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7832161989301873     
 Born           1   4.4458594238974990E-002
 Born           2   1.3135871622826890E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2803636101983260     
 Born           1   4.4458594239318333E-002
 Born           2   1.3135871623780668E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.575087807657146     
 Born           1   4.4458594238995161E-002
 Born           2   1.3135871622119166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7918716282177556     
 Born           1   4.8014881154961435E-002
 Born           2   1.4900038355604726E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.557592011400224     
 Born           1   4.4458594239319194E-002
 Born           2   1.3135871624178001E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.575087807646648     
 Born           1   4.4458594239308334E-002
 Born           2   1.3135871624635358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.557756818966720     
 Born           1   4.8014881154949611E-002
 Born           2   1.4900038355926824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7832161989303890     
 Born           1   4.4458594238998367E-002
 Born           2   1.3135871620897370E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.575087807660024     
 Born           1   4.4458594239311075E-002
 Born           2   1.3135871627183461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2803636101976128     
 Born           1   4.4458594238976294E-002
 Born           2   1.3135871622378491E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7918716282180442     
 Born           1   4.8014881154957577E-002
 Born           2   1.4900038355653751E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.3898753958481     
 Born           1   2.0175260011518845E-002
 Born           2   2.8462536828037856E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   185.08383813792827     
 Born           1   4.8014881154947862E-002
 Born           2   1.4900038356848672E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7832161989301873     
 Born           1   4.4458594238974990E-002
 Born           2   1.3135871622826890E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2803636101983260     
 Born           1   4.4458594239318333E-002
 Born           2   1.3135871623780668E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.575087807657146     
 Born           1   4.4458594238995161E-002
 Born           2   1.3135871622119166E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7918716282177556     
 Born           1   4.8014881154961435E-002
 Born           2   1.4900038355604726E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.557592011400224     
 Born           1   4.4458594239319194E-002
 Born           2   1.3135871624178001E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.575087807646648     
 Born           1   4.4458594239308334E-002
 Born           2   1.3135871624635358E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.557756818966720     
 Born           1   4.8014881154949611E-002
 Born           2   1.4900038355926824E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7832161989303890     
 Born           1   4.4458594238998367E-002
 Born           2   1.3135871620897370E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.575087807660024     
 Born           1   4.4458594239311075E-002
 Born           2   1.3135871627183461E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2803636101976128     
 Born           1   4.4458594238976294E-002
 Born           2   1.3135871622378491E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7918716282180442     
 Born           1   4.8014881154957577E-002
 Born           2   1.4900038355653751E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   215.80486607975709     
 Born           1   2.0399114964601957E-002
 Born           2   2.9156998959438458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   209.36558604698223     
 Born           1   4.8926224850802155E-002
 Born           2   1.5317172841822460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8320066483407018     
 Born           1   4.5280879849869622E-002
 Born           2   1.3540009450490164E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1834957675047040     
 Born           1   4.5280879850201815E-002
 Born           2   1.3540009452357233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.672844554305254     
 Born           1   4.5280879849864356E-002
 Born           2   1.3540009448881007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8408379280331806     
 Born           1   4.8926224850796139E-002
 Born           2   1.5317172842223037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.363876674341128     
 Born           1   4.5280879850213070E-002
 Born           2   1.3540009451871004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.672844554294601     
 Born           1   4.5280879850185078E-002
 Born           2   1.3540009451858099E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.364039947854129     
 Born           1   4.8926224850795993E-002
 Born           2   1.5317172841549468E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8320066483408963     
 Born           1   4.5280879849862336E-002
 Born           2   1.3540009448677912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.672844554308220     
 Born           1   4.5280879850196604E-002
 Born           2   1.3540009452429408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1834957675040263     
 Born           1   4.5280879849883153E-002
 Born           2   1.3540009448660402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8408379280334684     
 Born           1   4.8926224850791830E-002
 Born           2   1.5317172840813569E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1054.1172086622828     
 Born           1   2.0399114964601957E-002
 Born           2   2.9156998959438458E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   209.36558604698223     
 Born           1   4.8926224850802155E-002
 Born           2   1.5317172841822460E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8320066483407018     
 Born           1   4.5280879849869622E-002
 Born           2   1.3540009450490164E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1834957675047040     
 Born           1   4.5280879850201815E-002
 Born           2   1.3540009452357233E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.672844554305254     
 Born           1   4.5280879849864356E-002
 Born           2   1.3540009448881007E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8408379280331806     
 Born           1   4.8926224850796139E-002
 Born           2   1.5317172842223037E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.363876674341128     
 Born           1   4.5280879850213070E-002
 Born           2   1.3540009451871004E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.672844554294601     
 Born           1   4.5280879850185078E-002
 Born           2   1.3540009451858099E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.364039947854129     
 Born           1   4.8926224850795993E-002
 Born           2   1.5317172841549468E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8320066483408963     
 Born           1   4.5280879849862336E-002
 Born           2   1.3540009448677912E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.672844554308220     
 Born           1   4.5280879850196604E-002
 Born           2   1.3540009452429408E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1834957675040263     
 Born           1   4.5280879849883153E-002
 Born           2   1.3540009448660402E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8408379280334684     
 Born           1   4.8926224850791830E-002
 Born           2   1.5317172840813569E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   247.71892779624753     
 Born           1   2.0475770621758226E-002
 Born           2   2.9699074050278348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   237.90708122517538     
 Born           1   5.0015965468079897E-002
 Born           2   1.5808621588347794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8941946437671957     
 Born           1   4.6265350461490502E-002
 Born           2   1.4014799608216789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1082838867569187     
 Born           1   4.6265350461846606E-002
 Born           2   1.4014799613149562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.797429916343479     
 Born           1   4.6265350461475049E-002
 Born           2   1.4014799608714763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9032352978564955     
 Born           1   5.0015965468083345E-002
 Born           2   1.5808621587783697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.219785588327351     
 Born           1   4.6265350461854815E-002
 Born           2   1.4014799613666195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.797429916332643     
 Born           1   4.6265350461857348E-002
 Born           2   1.4014799613099404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.213091336939948     
 Born           1   5.0015965468096175E-002
 Born           2   1.5808621588049872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8941946437673929     
 Born           1   4.6265350461486346E-002
 Born           2   1.4014799609942831E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.797429916346539     
 Born           1   4.6265350461837607E-002
 Born           2   1.4014799612244568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1082838867483131     
 Born           1   4.6265350461491557E-002
 Born           2   1.4014799607899557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9032352978567895     
 Born           1   5.0015965468095593E-002
 Born           2   1.5808621587543427E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1020.9865368078167     
 Born           1   2.0475770621758226E-002
 Born           2   2.9699074050278348E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   237.90708122517538     
 Born           1   5.0015965468079897E-002
 Born           2   1.5808621588347794E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8941946437671957     
 Born           1   4.6265350461490502E-002
 Born           2   1.4014799608216789E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1082838867569187     
 Born           1   4.6265350461846606E-002
 Born           2   1.4014799613149562E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.797429916343479     
 Born           1   4.6265350461475049E-002
 Born           2   1.4014799608714763E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9032352978564955     
 Born           1   5.0015965468083345E-002
 Born           2   1.5808621587783697E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.219785588327351     
 Born           1   4.6265350461854815E-002
 Born           2   1.4014799613666195E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.797429916332643     
 Born           1   4.6265350461857348E-002
 Born           2   1.4014799613099404E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.213091336939948     
 Born           1   5.0015965468096175E-002
 Born           2   1.5808621588049872E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8941946437673929     
 Born           1   4.6265350461486346E-002
 Born           2   1.4014799609942831E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.797429916346539     
 Born           1   4.6265350461837607E-002
 Born           2   1.4014799612244568E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1082838867483131     
 Born           1   4.6265350461491557E-002
 Born           2   1.4014799607899557E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9032352978567895     
 Born           1   5.0015965468095593E-002
 Born           2   1.5808621587543427E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   283.33042215165153     
 Born           1   2.0268799553989181E-002
 Born           2   2.9882209730781485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   269.74463396914291     
 Born           1   5.1306636728505134E-002
 Born           2   1.6383631315553682E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9716368929223780     
 Born           1   4.7432522996201001E-002
 Born           2   1.4569010156336869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1754363067120321     
 Born           1   4.7432522996550694E-002
 Born           2   1.4569010161777840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.952561444331160     
 Born           1   4.7432522996192210E-002
 Born           2   1.4569010156073353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9809245806970894     
 Born           1   5.1306636728482742E-002
 Born           2   1.6383631317181503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.354225740762912     
 Born           1   4.7432522996560499E-002
 Born           2   1.4569010161777306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.952561444320096     
 Born           1   4.7432522996545545E-002
 Born           2   1.4569010160680839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.347313930006440     
 Born           1   5.1306636728482236E-002
 Born           2   1.6383631317241383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9716368929225840     
 Born           1   4.7432522996198226E-002
 Born           2   1.4569010157908794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.952561444334368     
 Born           1   4.7432522996544407E-002
 Born           2   1.4569010161058103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1754363067031104     
 Born           1   4.7432522996192300E-002
 Born           2   1.4569010157536443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9809245806973879     
 Born           1   5.1306636728496391E-002
 Born           2   1.6383631317010158E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   975.02115717989000     
 Born           1   2.0268799553989181E-002
 Born           2   2.9882209730781485E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   269.74463396914291     
 Born           1   5.1306636728505134E-002
 Born           2   1.6383631315553682E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9716368929223780     
 Born           1   4.7432522996201001E-002
 Born           2   1.4569010156336869E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1754363067120321     
 Born           1   4.7432522996550694E-002
 Born           2   1.4569010161777840E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.952561444331160     
 Born           1   4.7432522996192210E-002
 Born           2   1.4569010156073353E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9809245806970894     
 Born           1   5.1306636728482742E-002
 Born           2   1.6383631317181503E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.354225740762912     
 Born           1   4.7432522996560499E-002
 Born           2   1.4569010161777306E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.952561444320096     
 Born           1   4.7432522996545545E-002
 Born           2   1.4569010160680839E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.347313930006440     
 Born           1   5.1306636728482236E-002
 Born           2   1.6383631317241383E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9716368929225840     
 Born           1   4.7432522996198226E-002
 Born           2   1.4569010157908794E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.952561444334368     
 Born           1   4.7432522996544407E-002
 Born           2   1.4569010161058103E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1754363067031104     
 Born           1   4.7432522996192300E-002
 Born           2   1.4569010157536443E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9809245806973879     
 Born           1   5.1306636728496391E-002
 Born           2   1.6383631317010158E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   319.89037637205655     
 Born           1   1.9620347641800255E-002
 Born           2   2.9449878162686739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   302.49956418042990     
 Born           1   5.2818449866573206E-002
 Born           2   1.7051063838936391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0657855929902151     
 Born           1   4.8800712432216758E-002
 Born           2   1.5211163399502591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2570718954772655     
 Born           1   4.8800712432598502E-002
 Born           2   1.5211163405721244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.141147241702120     
 Born           1   4.8800712432210146E-002
 Born           2   1.5211163399718073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0753616830102333     
 Born           1   5.2818449866564837E-002
 Born           2   1.7051063838650018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.517653078154005     
 Born           1   4.8800712432596018E-002
 Born           2   1.5211163405351802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.141147241690801     
 Born           1   4.8800712432594318E-002
 Born           2   1.5211163404631585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.510488631595795     
 Born           1   5.2818449866570090E-002
 Born           2   1.7051063839454826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0657855929904176     
 Born           1   4.8800712432204116E-002
 Born           2   1.5211163402099976E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.141147241705449     
 Born           1   4.8800712432609847E-002
 Born           2   1.5211163405373589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2570718954679672     
 Born           1   4.8800712432216981E-002
 Born           2   1.5211163399581789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0753616830105353     
 Born           1   5.2818449866558953E-002
 Born           2   1.7051063839702943E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   912.94403086447130     
 Born           1   1.9620347641800255E-002
 Born           2   2.9449878162686739E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   302.49956418042990     
 Born           1   5.2818449866573206E-002
 Born           2   1.7051063838936391E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0657855929902151     
 Born           1   4.8800712432216758E-002
 Born           2   1.5211163399502591E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2570718954772655     
 Born           1   4.8800712432598502E-002
 Born           2   1.5211163405721244E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.141147241702120     
 Born           1   4.8800712432210146E-002
 Born           2   1.5211163399718073E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0753616830102333     
 Born           1   5.2818449866564837E-002
 Born           2   1.7051063838650018E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.517653078154005     
 Born           1   4.8800712432596018E-002
 Born           2   1.5211163405351802E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.141147241690801     
 Born           1   4.8800712432594318E-002
 Born           2   1.5211163404631585E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.510488631595795     
 Born           1   5.2818449866570090E-002
 Born           2   1.7051063839454826E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0657855929904176     
 Born           1   4.8800712432204116E-002
 Born           2   1.5211163402099976E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.141147241705449     
 Born           1   4.8800712432609847E-002
 Born           2   1.5211163405373589E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2570718954679672     
 Born           1   4.8800712432216981E-002
 Born           2   1.5211163399581789E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0753616830105353     
 Born           1   5.2818449866558953E-002
 Born           2   1.7051063839702943E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   353.28319330005843     
 Born           1   1.8422157030041932E-002
 Born           2   2.8196259481173181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   332.58844125102723     
 Born           1   5.4564862051589530E-002
 Born           2   1.7817869595317180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1772252737656945     
 Born           1   5.0381953241153771E-002
 Born           2   1.5948149148743953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3536976531122447     
 Born           1   5.0381953241553777E-002
 Born           2   1.5948149152892788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.364358831955432     
 Born           1   5.0381953241155061E-002
 Born           2   1.5948149148816863E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1871335987535856     
 Born           1   5.4564862051597440E-002
 Born           2   1.7817869596291564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.711083112300706     
 Born           1   5.0381953241550911E-002
 Born           2   1.5948149153252025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.364358831943804     
 Born           1   5.0381953241540996E-002
 Born           2   1.5948149152854557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.703628658422137     
 Born           1   5.4564862051596448E-002
 Born           2   1.7817869594069315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1772252737658953     
 Born           1   5.0381953241161119E-002
 Born           2   1.5948149149308386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.364358831958933     
 Born           1   5.0381953241559932E-002
 Born           2   1.5948149152499930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3536976531025289     
 Born           1   5.0381953241147616E-002
 Born           2   1.5948149148224466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1871335987539053     
 Born           1   5.4564862051596219E-002
 Born           2   1.7817869594245864E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   835.10275119412131     
 Born           1   1.8422157030041932E-002
 Born           2   2.8196259481173181E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   332.58844125102723     
 Born           1   5.4564862051589530E-002
 Born           2   1.7817869595317180E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1772252737656945     
 Born           1   5.0381953241153771E-002
 Born           2   1.5948149148743953E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3536976531122447     
 Born           1   5.0381953241553777E-002
 Born           2   1.5948149152892788E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.364358831955432     
 Born           1   5.0381953241155061E-002
 Born           2   1.5948149148816863E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1871335987535856     
 Born           1   5.4564862051597440E-002
 Born           2   1.7817869596291564E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.711083112300706     
 Born           1   5.0381953241550911E-002
 Born           2   1.5948149153252025E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.364358831943804     
 Born           1   5.0381953241540996E-002
 Born           2   1.5948149152854557E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.703628658422137     
 Born           1   5.4564862051596448E-002
 Born           2   1.7817869594069315E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1772252737658953     
 Born           1   5.0381953241161119E-002
 Born           2   1.5948149149308386E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.364358831958933     
 Born           1   5.0381953241559932E-002
 Born           2   1.5948149152499930E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3536976531025289     
 Born           1   5.0381953241147616E-002
 Born           2   1.5948149148224466E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1871335987539053     
 Born           1   5.4564862051596219E-002
 Born           2   1.7817869594245864E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   379.51549450942167     
 Born           1   1.6706675768332964E-002
 Born           2   2.6111406785810973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   356.53588534041222     
 Born           1   5.6545250699018376E-002
 Born           2   1.8686462927922329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3049473343405644     
 Born           1   5.2175273307936212E-002
 Born           2   1.6782814478379091E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4644398277066966     
 Born           1   5.2175273308374501E-002
 Born           2   1.6782814482477451E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.620178876954046     
 Born           1   5.2175273307938690E-002
 Born           2   1.6782814479373467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3152315909998959     
 Born           1   5.6545250699033885E-002
 Born           2   1.8686462926015003E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.932768847697950     
 Born           1   5.2175273308377561E-002
 Born           2   1.6782814482683728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.620178876942074     
 Born           1   5.2175273308373168E-002
 Born           2   1.6782814481683723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.924986688470025     
 Born           1   5.6545250699023566E-002
 Born           2   1.8686462926718818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3049473343407687     
 Born           1   5.2175273307953497E-002
 Born           2   1.6782814478604930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.620178876957722     
 Born           1   5.2175273308360866E-002
 Born           2   1.6782814483359222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4644398276965038     
 Born           1   5.2175273307931418E-002
 Born           2   1.6782814477759363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3152315910002184     
 Born           1   5.6545250699034169E-002
 Born           2   1.8686462925934265E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.89468104749335     
 Born           1   1.6706675768332964E-002
 Born           2   2.6111406785810973E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   356.53588534041222     
 Born           1   5.6545250699018376E-002
 Born           2   1.8686462927922329E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3049473343405644     
 Born           1   5.2175273307936212E-002
 Born           2   1.6782814478379091E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4644398277066966     
 Born           1   5.2175273308374501E-002
 Born           2   1.6782814482477451E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.620178876954046     
 Born           1   5.2175273307938690E-002
 Born           2   1.6782814479373467E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3152315909998959     
 Born           1   5.6545250699033885E-002
 Born           2   1.8686462926015003E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.932768847697950     
 Born           1   5.2175273308377561E-002
 Born           2   1.6782814482683728E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.620178876942074     
 Born           1   5.2175273308373168E-002
 Born           2   1.6782814481683723E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.924986688470025     
 Born           1   5.6545250699023566E-002
 Born           2   1.8686462926718818E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3049473343407687     
 Born           1   5.2175273307953497E-002
 Born           2   1.6782814478604930E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.620178876957722     
 Born           1   5.2175273308360866E-002
 Born           2   1.6782814483359222E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4644398276965038     
 Born           1   5.2175273307931418E-002
 Born           2   1.6782814477759363E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3152315910002184     
 Born           1   5.6545250699034169E-002
 Born           2   1.8686462925934265E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   396.81643788517897     
 Born           1   1.4667826550255815E-002
 Born           2   2.3436185497343083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   372.77775079763057     
 Born           1   5.8733762219107095E-002
 Born           2   1.9650584009687960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4453019446871673     
 Born           1   5.4156477888249378E-002
 Born           2   1.7710129130706605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5861354432176027     
 Born           1   5.4156477888700372E-002
 Born           2   1.7710129136552029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.901302915393483     
 Born           1   5.4156477888256629E-002
 Born           2   1.7710129130955039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4560010288090872     
 Born           1   5.8733762219112404E-002
 Born           2   1.9650584009719288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.176382910262044     
 Born           1   5.4156477888708678E-002
 Born           2   1.7710129136364823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.901302915381155     
 Born           1   5.4156477888713278E-002
 Born           2   1.7710129136088812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.168238650169249     
 Born           1   5.8733762219107297E-002
 Born           2   1.9650584009247448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4453019446873769     
 Born           1   5.4156477888275024E-002
 Born           2   1.7710129131057442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.901302915397363     
 Born           1   5.4156477888712758E-002
 Born           2   1.7710129136043273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5861354432068895     
 Born           1   5.4156477888257261E-002
 Born           2   1.7710129130983209E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4560010288094078     
 Born           1   5.8733762219110065E-002
 Born           2   1.9650584008913327E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   662.63735992291436     
 Born           1   1.4667826550255815E-002
 Born           2   2.3436185497343083E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   372.77775079763057     
 Born           1   5.8733762219107095E-002
 Born           2   1.9650584009687960E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4453019446871673     
 Born           1   5.4156477888249378E-002
 Born           2   1.7710129130706605E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5861354432176027     
 Born           1   5.4156477888700372E-002
 Born           2   1.7710129136552029E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.901302915393483     
 Born           1   5.4156477888256629E-002
 Born           2   1.7710129130955039E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4560010288090872     
 Born           1   5.8733762219112404E-002
 Born           2   1.9650584009719288E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.176382910262044     
 Born           1   5.4156477888708678E-002
 Born           2   1.7710129136364823E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.901302915381155     
 Born           1   5.4156477888713278E-002
 Born           2   1.7710129136088812E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.168238650169249     
 Born           1   5.8733762219107297E-002
 Born           2   1.9650584009247448E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4453019446873769     
 Born           1   5.4156477888275024E-002
 Born           2   1.7710129131057442E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.901302915397363     
 Born           1   5.4156477888712758E-002
 Born           2   1.7710129136043273E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5861354432068895     
 Born           1   5.4156477888257261E-002
 Born           2   1.7710129130983209E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4560010288094078     
 Born           1   5.8733762219110065E-002
 Born           2   1.9650584008913327E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.16921739884492     
 Born           1   1.2568599023559057E-002
 Born           2   2.0543598624336177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   382.10588050898451     
 Born           1   6.1064316588789004E-002
 Born           2   2.0689507213495254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5906778844117495     
 Born           1   5.6264447020034414E-002
 Born           2   1.8711766211577444E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7121879592349565     
 Born           1   5.6264447020511164E-002
 Born           2   1.8711766215916882E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.192496258927674     
 Born           1   5.6264447020031132E-002
 Born           2   1.8711766211577051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6018184445643522     
 Born           1   6.1064316588798344E-002
 Born           2   2.0689507212166405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.428727566339946     
 Born           1   5.6264447020510047E-002
 Born           2   1.8711766215905422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.192496258914945     
 Born           1   5.6264447020516188E-002
 Born           2   1.8711766215446035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.420196018105031     
 Born           1   6.1064316588798136E-002
 Born           2   2.0689507211890784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5906778844119609     
 Born           1   5.6264447020049485E-002
 Born           2   1.8711766210839008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.192496258931776     
 Born           1   5.6264447020520636E-002
 Born           2   1.8711766215263835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7121879592237033     
 Born           1   5.6264447020045870E-002
 Born           2   1.8711766211621119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6018184445646906     
 Born           1   6.1064316588794139E-002
 Born           2   2.0689507211580672E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   588.03159346051279     
 Born           1   1.2568599023559057E-002
 Born           2   2.0543598624336177E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   382.10588050898451     
 Born           1   6.1064316588789004E-002
 Born           2   2.0689507213495254E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5906778844117495     
 Born           1   5.6264447020034414E-002
 Born           2   1.8711766211577444E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7121879592349565     
 Born           1   5.6264447020511164E-002
 Born           2   1.8711766215916882E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.192496258927674     
 Born           1   5.6264447020031132E-002
 Born           2   1.8711766211577051E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6018184445643522     
 Born           1   6.1064316588798344E-002
 Born           2   2.0689507212166405E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.428727566339946     
 Born           1   5.6264447020510047E-002
 Born           2   1.8711766215905422E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.192496258914945     
 Born           1   5.6264447020516188E-002
 Born           2   1.8711766215446035E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.420196018105031     
 Born           1   6.1064316588798136E-002
 Born           2   2.0689507211890784E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5906778844119609     
 Born           1   5.6264447020049485E-002
 Born           2   1.8711766210839008E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.192496258931776     
 Born           1   5.6264447020520636E-002
 Born           2   1.8711766215263835E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7121879592237033     
 Born           1   5.6264447020045870E-002
 Born           2   1.8711766211621119E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6018184445646906     
 Born           1   6.1064316588794139E-002
 Born           2   2.0689507211580672E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   409.97298398013709     
 Born           1   1.0622305605996593E-002
 Born           2   1.7760367004929013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.44341005989099     
 Born           1   6.3414577543131082E-002
 Born           2   2.1761434518607117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7282543933689674     
 Born           1   5.8386551298079042E-002
 Born           2   1.9749829996191842E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8314852541694977     
 Born           1   5.8386551298577914E-002
 Born           2   1.9749830001184149E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.468094708513931     
 Born           1   5.8386551298068502E-002
 Born           2   1.9749829995811436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7398403996302640     
 Born           1   6.3414577543131845E-002
 Born           2   2.1761434517773821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.667569204230508     
 Born           1   5.8386551298586727E-002
 Born           2   1.9749830001526182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.468094708500857     
 Born           1   5.8386551298574341E-002
 Born           2   1.9749830000863835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.658642808837847     
 Born           1   6.3414577543133330E-002
 Born           2   2.1761434518596738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7282543933691903     
 Born           1   5.8386551298060821E-002
 Born           2   1.9749829996540809E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.468094708518231     
 Born           1   5.8386551298590293E-002
 Born           2   1.9749830000856047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8314852541576894     
 Born           1   5.8386551298082991E-002
 Born           2   1.9749829996502599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7398403996305998     
 Born           1   6.3414577543109474E-002
 Born           2   2.1761434519695030E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   531.35021304122313     
 Born           1   1.0622305605996593E-002
 Born           2   1.7760367004929013E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.44341005989099     
 Born           1   6.3414577543131082E-002
 Born           2   2.1761434518607117E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7282543933689674     
 Born           1   5.8386551298079042E-002
 Born           2   1.9749829996191842E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8314852541694977     
 Born           1   5.8386551298577914E-002
 Born           2   1.9749830001184149E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.468094708513931     
 Born           1   5.8386551298068502E-002
 Born           2   1.9749829995811436E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7398403996302640     
 Born           1   6.3414577543131845E-002
 Born           2   2.1761434517773821E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.667569204230508     
 Born           1   5.8386551298586727E-002
 Born           2   1.9749830001526182E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.468094708500857     
 Born           1   5.8386551298574341E-002
 Born           2   1.9749830000863835E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.658642808837847     
 Born           1   6.3414577543133330E-002
 Born           2   2.1761434518596738E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7282543933691903     
 Born           1   5.8386551298060821E-002
 Born           2   1.9749829996540809E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.468094708518231     
 Born           1   5.8386551298590293E-002
 Born           2   1.9749830000856047E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8314852541576894     
 Born           1   5.8386551298082991E-002
 Born           2   1.9749829996502599E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7398403996305998     
 Born           1   6.3414577543109474E-002
 Born           2   2.1761434519695030E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.38292680148072     
 Born           1   8.9426136311921301E-003
 Born           2   1.5278376974309423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.40269731652506     
 Born           1   6.5597255760589765E-002
 Born           2   2.2798977829038307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8396895714295844     
 Born           1   6.0350881688947818E-002
 Born           2   2.0762377902798648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9281292518830941     
 Born           1   6.0350881689485839E-002
 Born           2   2.0762377908709449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.691379707370395     
 Born           1   6.0350881688936535E-002
 Born           2   2.0762377903050963E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8516902374287669     
 Born           1   6.5597255760572570E-002
 Born           2   2.2798977830293767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.861096572350011     
 Born           1   6.0350881689467818E-002
 Born           2   2.0762377908578253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.691379707357063     
 Born           1   6.0350881689490349E-002
 Born           2   2.0762377908016116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.851795364874256     
 Born           1   6.5597255760570669E-002
 Born           2   2.2798977830660604E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8396895714298154     
 Born           1   6.0350881688943966E-002
 Born           2   2.0762377902398745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.691379707374915     
 Born           1   6.0350881689472176E-002
 Born           2   2.0762377908396269E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9281292518707867     
 Born           1   6.0350881688948532E-002
 Born           2   2.0762377902850060E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8516902374291124     
 Born           1   6.5597255760575568E-002
 Born           2   2.2798977830358242E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   490.06340726899879     
 Born           1   8.9426136311921301E-003
 Born           2   1.5278376974309423E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.40269731652506     
 Born           1   6.5597255760589765E-002
 Born           2   2.2798977829038307E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.8396895714295844     
 Born           1   6.0350881688947818E-002
 Born           2   2.0762377902798648E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9281292518830941     
 Born           1   6.0350881689485839E-002
 Born           2   2.0762377908709449E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.691379707370395     
 Born           1   6.0350881688936535E-002
 Born           2   2.0762377903050963E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.8516902374287669     
 Born           1   6.5597255760572570E-002
 Born           2   2.2798977830293767E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.861096572350011     
 Born           1   6.0350881689467818E-002
 Born           2   2.0762377908578253E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.691379707357063     
 Born           1   6.0350881689490349E-002
 Born           2   2.0762377908016116E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.851795364874256     
 Born           1   6.5597255760570669E-002
 Born           2   2.2798977830660604E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.8396895714298154     
 Born           1   6.0350881688943966E-002
 Born           2   2.0762377902398745E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.691379707374915     
 Born           1   6.0350881689472176E-002
 Born           2   2.0762377908396269E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9281292518707867     
 Born           1   6.0350881688948532E-002
 Born           2   2.0762377902850060E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.8516902374291124     
 Born           1   6.5597255760575568E-002
 Born           2   2.2798977830358242E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.50891808930390     
 Born           1   7.5599641999393383E-003
 Born           2   1.3167108123175868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.68450733391734     
 Born           1   6.7373523396907081E-002
 Born           2   2.3712255757345977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9031159067750281     
 Born           1   6.1938826138176147E-002
 Born           2   2.1665866407068307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9831651972296180     
 Born           1   6.1938826138749431E-002
 Born           2   2.1665866410868474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.818571827958657     
 Born           1   6.1938826138173010E-002
 Born           2   2.1665866406522135E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9154560419930773     
 Born           1   6.7373523396900614E-002
 Born           2   2.3712255758006975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.971380024317284     
 Born           1   6.1938826138747266E-002
 Born           2   2.1665866411305554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.818571827945155     
 Born           1   6.1938826138746170E-002
 Born           2   2.1665866410959262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.961759969896590     
 Born           1   6.7373523396913229E-002
 Born           2   2.3712255756348584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9031159067752537     
 Born           1   6.1938826138172219E-002
 Born           2   2.1665866406884486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.818571827963352     
 Born           1   6.1938826138754080E-002
 Born           2   2.1665866412387257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9831651972169047     
 Born           1   6.1938826138164295E-002
 Born           2   2.1665866406805182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9154560419934317     
 Born           1   6.7373523396905249E-002
 Born           2   2.3712255757116858E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   462.98434114365722     
 Born           1   7.5599641999393383E-003
 Born           2   1.3167108123175868E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.68450733391734     
 Born           1   6.7373523396907081E-002
 Born           2   2.3712255757345977E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.9031159067750281     
 Born           1   6.1938826138176147E-002
 Born           2   2.1665866407068307E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9831651972296180     
 Born           1   6.1938826138749431E-002
 Born           2   2.1665866410868474E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.818571827958657     
 Born           1   6.1938826138173010E-002
 Born           2   2.1665866406522135E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.9154560419930773     
 Born           1   6.7373523396900614E-002
 Born           2   2.3712255758006975E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.971380024317284     
 Born           1   6.1938826138747266E-002
 Born           2   2.1665866411305554E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.818571827945155     
 Born           1   6.1938826138746170E-002
 Born           2   2.1665866410959262E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.961759969896590     
 Born           1   6.7373523396913229E-002
 Born           2   2.3712255756348584E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.9031159067752537     
 Born           1   6.1938826138172219E-002
 Born           2   2.1665866406884486E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.818571827963352     
 Born           1   6.1938826138754080E-002
 Born           2   2.1665866412387257E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9831651972169047     
 Born           1   6.1938826138164295E-002
 Born           2   2.1665866406805182E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.9154560419934317     
 Born           1   6.7373523396905249E-002
 Born           2   2.3712255757116858E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.46054787869980     
 Born           1   6.4575007725220885E-003
 Born           2   1.1422088287884522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.28834861039991     
 Born           1   6.8502516809251721E-002
 Born           2   2.4405436470277450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8985007616431497     
 Born           1   6.2930700523831526E-002
 Born           2   2.2370067335453491E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9792276366565824     
 Born           1   6.2930700524423636E-002
 Born           2   2.2370067340962048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.809560863810432     
 Born           1   6.2930700523818731E-002
 Born           2   2.2370067335931627E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9110602439581230     
 Born           1   6.8502516809249236E-002
 Born           2   2.4405436469947315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.963667182674723     
 Born           1   6.2930700524418834E-002
 Born           2   2.2370067340936407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.809560863796964     
 Born           1   6.2930700524418667E-002
 Born           2   2.2370067341219229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.953821499143260     
 Born           1   6.8502516809266112E-002
 Born           2   2.4405436470216872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8985007616433647     
 Born           1   6.2930700523826946E-002
 Born           2   2.2370067336791299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.809560863815253     
 Born           1   6.2930700524421138E-002
 Born           2   2.2370067342112045E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9792276366436221     
 Born           1   6.2930700523840769E-002
 Born           2   2.2370067335807076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9110602439584765     
 Born           1   6.8502516809254677E-002
 Born           2   2.4405436470055654E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.58134679966861     
 Born           1   6.4575007725220885E-003
 Born           2   1.1422088287884522E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.28834861039991     
 Born           1   6.8502516809251721E-002
 Born           2   2.4405436470277450E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.8985007616431497     
 Born           1   6.2930700523831526E-002
 Born           2   2.2370067335453491E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9792276366565824     
 Born           1   6.2930700524423636E-002
 Born           2   2.2370067340962048E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.809560863810432     
 Born           1   6.2930700523818731E-002
 Born           2   2.2370067335931627E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.9110602439581230     
 Born           1   6.8502516809249236E-002
 Born           2   2.4405436469947315E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.963667182674723     
 Born           1   6.2930700524418834E-002
 Born           2   2.2370067340936407E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.809560863796964     
 Born           1   6.2930700524418667E-002
 Born           2   2.2370067341219229E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.953821499143260     
 Born           1   6.8502516809266112E-002
 Born           2   2.4405436470216872E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.8985007616433647     
 Born           1   6.2930700523826946E-002
 Born           2   2.2370067336791299E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.809560863815253     
 Born           1   6.2930700524421138E-002
 Born           2   2.2370067342112045E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9792276366436221     
 Born           1   6.2930700523840769E-002
 Born           2   2.2370067335807076E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.9110602439584765     
 Born           1   6.8502516809254677E-002
 Born           2   2.4405436470055654E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.83758320218288     
 Born           1   5.5988196466744689E-003
 Born           2   1.0005859358004702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.08796159804984     
 Born           1   6.8821722378095168E-002
 Born           2   2.4806096051908401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8153711576634812     
 Born           1   6.3179468147516904E-002
 Born           2   2.2805159686191780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9072360437155274     
 Born           1   6.3179468148134327E-002
 Born           2   2.2805159692134363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.643370294118597     
 Born           1   6.3179468147506426E-002
 Born           2   2.2805159685886268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8279992998578525     
 Born           1   6.8821722378093739E-002
 Born           2   2.4806096052473709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.819780743186515     
 Born           1   6.3179468148129997E-002
 Born           2   2.2805159691812886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.643370294105326     
 Born           1   6.3179468148134854E-002
 Born           2   2.2805159692186640E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.809829339695618     
 Born           1   6.8821722378090713E-002
 Born           2   2.4806096051113838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8153711576637024     
 Born           1   6.3179468147521026E-002
 Born           2   2.2805159686108495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.643370294123478     
 Born           1   6.3179468148126153E-002
 Born           2   2.2805159692343061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9072360437025067     
 Born           1   6.3179468147516030E-002
 Born           2   2.2805159686075627E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8279992998581926     
 Born           1   6.8821722378100136E-002
 Born           2   2.4806096051836193E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.25631251840008     
 Born           1   5.5988196466744689E-003
 Born           2   1.0005859358004702E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.08796159804984     
 Born           1   6.8821722378095168E-002
 Born           2   2.4806096051908401E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.8153711576634812     
 Born           1   6.3179468147516904E-002
 Born           2   2.2805159686191780E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9072360437155274     
 Born           1   6.3179468148134327E-002
 Born           2   2.2805159692134363E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.643370294118597     
 Born           1   6.3179468147506426E-002
 Born           2   2.2805159685886268E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.8279992998578525     
 Born           1   6.8821722378093739E-002
 Born           2   2.4806096052473709E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.819780743186515     
 Born           1   6.3179468148129997E-002
 Born           2   2.2805159691812886E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.643370294105326     
 Born           1   6.3179468148134854E-002
 Born           2   2.2805159692186640E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.809829339695618     
 Born           1   6.8821722378090713E-002
 Born           2   2.4806096051113838E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.8153711576637024     
 Born           1   6.3179468147521026E-002
 Born           2   2.2805159686108495E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.643370294123478     
 Born           1   6.3179468148126153E-002
 Born           2   2.2805159692343061E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9072360437025067     
 Born           1   6.3179468147516030E-002
 Born           2   2.2805159686075627E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.8279992998581926     
 Born           1   6.8821722378100136E-002
 Born           2   2.4806096051836193E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.34377540257543     
 Born           1   4.9431664006439578E-003
 Born           2   8.8718974994369013E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.34926912065561     
 Born           1   6.8320190548488688E-002
 Born           2   2.4894358755486295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6589030169245422     
 Born           1   6.2677517772018992E-002
 Born           2   2.2949164542011543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7716733321604838     
 Born           1   6.2677517772636540E-002
 Born           2   2.2949164548038969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.330349422813702     
 Born           1   6.2677517772022656E-002
 Born           2   2.2949164542028594E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6714465903396469     
 Born           1   6.8320190548485607E-002
 Born           2   2.4894358755695335E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.548681979088727     
 Born           1   6.2677517772636984E-002
 Born           2   2.2949164548155144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.330349422800817     
 Born           1   6.2677517772642008E-002
 Born           2   2.2949164548997288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.538749581242287     
 Born           1   6.8320190548491630E-002
 Born           2   2.4894358754638541E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6589030169247723     
 Born           1   6.2677517772022406E-002
 Born           2   2.2949164541958788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.330349422818610     
 Born           1   6.2677517772629976E-002
 Born           2   2.2949164547682703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7716733321475733     
 Born           1   6.2677517772018021E-002
 Born           2   2.2949164541538687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6714465903399818     
 Born           1   6.8320190548491672E-002
 Born           2   2.4894358754652142E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.80483299172533     
 Born           1   4.9431664006439578E-003
 Born           2   8.8718974994369013E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.34926912065561     
 Born           1   6.8320190548488688E-002
 Born           2   2.4894358755486295E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6589030169245422     
 Born           1   6.2677517772018992E-002
 Born           2   2.2949164542011543E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7716733321604838     
 Born           1   6.2677517772636540E-002
 Born           2   2.2949164548038969E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.330349422813702     
 Born           1   6.2677517772022656E-002
 Born           2   2.2949164542028594E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6714465903396469     
 Born           1   6.8320190548485607E-002
 Born           2   2.4894358755695335E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.548681979088727     
 Born           1   6.2677517772636984E-002
 Born           2   2.2949164548155144E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.330349422800817     
 Born           1   6.2677517772642008E-002
 Born           2   2.2949164548997288E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.538749581242287     
 Born           1   6.8320190548491630E-002
 Born           2   2.4894358754638541E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6589030169247723     
 Born           1   6.2677517772022406E-002
 Born           2   2.2949164541958788E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.330349422818610     
 Born           1   6.2677517772629976E-002
 Born           2   2.2949164547682703E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7716733321475733     
 Born           1   6.2677517772018021E-002
 Born           2   2.2949164541538687E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6714465903399818     
 Born           1   6.8320190548491672E-002
 Born           2   2.4894358754652142E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.24771599717894     
 Born           1   4.4521504438876933E-003
 Born           2   7.9758261983421669E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   352.90816451831853     
 Born           1   6.7154770180594112E-002
 Born           2   2.4712825793526131E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4499023732839573     
 Born           1   6.1570943955526494E-002
 Born           2   2.2838014755405494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5905704567263355     
 Born           1   6.1570943956142182E-002
 Born           2   2.2838014761651036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.912138969417242     
 Born           1   6.1570943955516766E-002
 Born           2   2.2838014755276320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4622367999831472     
 Born           1   6.7154770180591405E-002
 Born           2   2.4712825793191286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.186442126726842     
 Born           1   6.1570943956139421E-002
 Born           2   2.2838014761489313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.912138969404829     
 Born           1   6.1570943956142578E-002
 Born           2   2.2838014761253052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.176633174413485     
 Born           1   6.7154770180599052E-002
 Born           2   2.4712825792935392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4499023732841776     
 Born           1   6.1570943955531234E-002
 Born           2   2.2838014755140315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.912138969422076     
 Born           1   6.1570943956154096E-002
 Born           2   2.2838014761489294E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5905704567136736     
 Born           1   6.1570943955532774E-002
 Born           2   2.2838014755983854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4622367999834660     
 Born           1   6.7154770180592460E-002
 Born           2   2.4712825793015455E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.82382657477331     
 Born           1   4.4521504438876933E-003
 Born           2   7.9758261983421669E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   352.90816451831853     
 Born           1   6.7154770180594112E-002
 Born           2   2.4712825793526131E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4499023732839573     
 Born           1   6.1570943955526494E-002
 Born           2   2.2838014755405494E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5905704567263355     
 Born           1   6.1570943956142182E-002
 Born           2   2.2838014761651036E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.912138969417242     
 Born           1   6.1570943955516766E-002
 Born           2   2.2838014755276320E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4622367999831472     
 Born           1   6.7154770180591405E-002
 Born           2   2.4712825793191286E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.186442126726842     
 Born           1   6.1570943956139421E-002
 Born           2   2.2838014761489313E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.912138969404829     
 Born           1   6.1570943956142578E-002
 Born           2   2.2838014761253052E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.176633174413485     
 Born           1   6.7154770180599052E-002
 Born           2   2.4712825792935392E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4499023732841776     
 Born           1   6.1570943955531234E-002
 Born           2   2.2838014755140315E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.912138969422076     
 Born           1   6.1570943956154096E-002
 Born           2   2.2838014761489294E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5905704567136736     
 Born           1   6.1570943955532774E-002
 Born           2   2.2838014755983854E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4622367999834660     
 Born           1   6.7154770180592460E-002
 Born           2   2.4712825793015455E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.47632102953048     
 Born           1   4.0922237311390771E-003
 Born           2   7.2796188372128630E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   340.98079112231738     
 Born           1   6.5596102709420567E-002
 Born           2   2.4350207138105652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2182896910833909     
 Born           1   6.0109507767125737E-002
 Born           2   2.2551215323974693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3898595456924907     
 Born           1   6.0109507767755470E-002
 Born           2   2.2551215329202816E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.448629837374984     
 Born           1   6.0109507767123059E-002
 Born           2   2.2551215324064761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2303403671052271     
 Born           1   6.5596102709412352E-002
 Born           2   2.4350207138152110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.784945010606675     
 Born           1   6.0109507767747559E-002
 Born           2   2.2551215329694185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.448629837363100     
 Born           1   6.0109507767753804E-002
 Born           2   2.2551215329993875E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.775325835646624     
 Born           1   6.5596102709414295E-002
 Born           2   2.4350207138271177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2182896910835943     
 Born           1   6.0109507767139178E-002
 Born           2   2.2551215323897596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.448629837379759     
 Born           1   6.0109507767752049E-002
 Born           2   2.2551215330103040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3898595456801459     
 Born           1   6.0109507767136063E-002
 Born           2   2.2551215324144488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2303403671055433     
 Born           1   6.5596102709417500E-002
 Born           2   2.4350207137867604E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.47327566483710     
 Born           1   4.0922237311390771E-003
 Born           2   7.2796188372128630E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   340.98079112231738     
 Born           1   6.5596102709420567E-002
 Born           2   2.4350207138105652E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2182896910833909     
 Born           1   6.0109507767125737E-002
 Born           2   2.2551215323974693E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3898595456924907     
 Born           1   6.0109507767755470E-002
 Born           2   2.2551215329202816E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.448629837374984     
 Born           1   6.0109507767123059E-002
 Born           2   2.2551215324064761E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2303403671052271     
 Born           1   6.5596102709412352E-002
 Born           2   2.4350207138152110E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.784945010606675     
 Born           1   6.0109507767747559E-002
 Born           2   2.2551215329694185E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.448629837363100     
 Born           1   6.0109507767753804E-002
 Born           2   2.2551215329993875E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.775325835646624     
 Born           1   6.5596102709414295E-002
 Born           2   2.4350207138271177E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2182896910835943     
 Born           1   6.0109507767139178E-002
 Born           2   2.2551215323897596E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.448629837379759     
 Born           1   6.0109507767752049E-002
 Born           2   2.2551215330103040E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3898595456801459     
 Born           1   6.0109507767136063E-002
 Born           2   2.2551215324144488E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2303403671055433     
 Born           1   6.5596102709417500E-002
 Born           2   2.4350207137867604E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.34784812869890     
 Born           1   3.8354365770935715E-003
 Born           2   6.7525521842850610E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   329.81979349576761     
 Born           1   6.3942750463561376E-002
 Born           2   2.3910968561724184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9944518041556645     
 Born           1   5.8567728606490926E-002
 Born           2   2.2184070827012110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1958782186376631     
 Born           1   5.8567728607098982E-002
 Born           2   2.2184070833368742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.000651114872975     
 Born           1   5.8567728606491162E-002
 Born           2   2.2184070827092818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0061995455883039     
 Born           1   6.3942750463564527E-002
 Born           2   2.3910968561279049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.396888972715075     
 Born           1   5.8567728607107246E-002
 Born           2   2.2184070833499743E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.000651114861556     
 Born           1   5.8567728607097566E-002
 Born           2   2.2184070833489492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.387482457738644     
 Born           1   6.3942750463557033E-002
 Born           2   2.3910968561481079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9944518041558803     
 Born           1   5.8567728606490503E-002
 Born           2   2.2184070826842143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.000651114877620     
 Born           1   5.8567728607105303E-002
 Born           2   2.2184070833671183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1958782186256576     
 Born           1   5.8567728606494548E-002
 Born           2   2.2184070826989578E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0061995455885882     
 Born           1   6.3942750463560821E-002
 Born           2   2.3910968561590594E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.27525848002603     
 Born           1   3.8354365770935715E-003
 Born           2   6.7525521842850610E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   329.81979349576761     
 Born           1   6.3942750463561376E-002
 Born           2   2.3910968561724184E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9944518041556645     
 Born           1   5.8567728606490926E-002
 Born           2   2.2184070827012110E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1958782186376631     
 Born           1   5.8567728607098982E-002
 Born           2   2.2184070833368742E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.000651114872975     
 Born           1   5.8567728606491162E-002
 Born           2   2.2184070827092818E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0061995455883039     
 Born           1   6.3942750463564527E-002
 Born           2   2.3910968561279049E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.396888972715075     
 Born           1   5.8567728607107246E-002
 Born           2   2.2184070833499743E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.000651114861556     
 Born           1   5.8567728607097566E-002
 Born           2   2.2184070833489492E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.387482457738644     
 Born           1   6.3942750463557033E-002
 Born           2   2.3910968561481079E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9944518041558803     
 Born           1   5.8567728606490503E-002
 Born           2   2.2184070826842143E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.000651114877620     
 Born           1   5.8567728607105303E-002
 Born           2   2.2184070833671183E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1958782186256576     
 Born           1   5.8567728606494548E-002
 Born           2   2.2184070826989578E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0061995455885882     
 Born           1   6.3942750463560821E-002
 Born           2   2.3910968561590594E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.17982509918119     
 Born           1   3.6595753508577894E-003
 Born           2   6.3708976577572040E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.45344661031203     
 Born           1   6.2453114601322961E-002
 Born           2   2.3489286342462002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8031752369916898     
 Born           1   5.7182623586276300E-002
 Born           2   2.1823391956741521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0301108797228160     
 Born           1   5.7182623586876570E-002
 Born           2   2.1823391962540544E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.617824030330087     
 Born           1   5.7182623586279867E-002
 Born           2   2.1823391956563110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8146490391131538     
 Born           1   6.2453114601313753E-002
 Born           2   2.3489286343008692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.065263714781715     
 Born           1   5.7182623586877313E-002
 Born           2   2.1823391962139563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.617824030319095     
 Born           1   5.7182623586875467E-002
 Born           2   2.1823391962478019E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.056054278742314     
 Born           1   6.2453114601314759E-002
 Born           2   2.3489286343231073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8031752369918763     
 Born           1   5.7182623586285911E-002
 Born           2   2.1823391956908000E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.617824030334660     
 Born           1   5.7182623586880171E-002
 Born           2   2.1823391962124100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0301108797111009     
 Born           1   5.7182623586284613E-002
 Born           2   2.1823391957241371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8146490391134344     
 Born           1   6.2453114601309791E-002
 Born           2   2.3489286343764243E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.97150204543016     
 Born           1   3.6595753508577894E-003
 Born           2   6.3708976577572040E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.45344661031203     
 Born           1   6.2453114601322961E-002
 Born           2   2.3489286342462002E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8031752369916898     
 Born           1   5.7182623586276300E-002
 Born           2   2.1823391956741521E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0301108797228160     
 Born           1   5.7182623586876570E-002
 Born           2   2.1823391962540544E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.617824030330087     
 Born           1   5.7182623586279867E-002
 Born           2   2.1823391956563110E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8146490391131538     
 Born           1   6.2453114601313753E-002
 Born           2   2.3489286343008692E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.065263714781715     
 Born           1   5.7182623586877313E-002
 Born           2   2.1823391962139563E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.617824030319095     
 Born           1   5.7182623586875467E-002
 Born           2   2.1823391962478019E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.056054278742314     
 Born           1   6.2453114601314759E-002
 Born           2   2.3489286343231073E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8031752369918763     
 Born           1   5.7182623586285911E-002
 Born           2   2.1823391956908000E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.617824030334660     
 Born           1   5.7182623586880171E-002
 Born           2   2.1823391962124100E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0301108797111009     
 Born           1   5.7182623586284613E-002
 Born           2   2.1823391957241371E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8146490391134344     
 Born           1   6.2453114601309791E-002
 Born           2   2.3489286343764243E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.01305905185848     
 Born           1   3.5480478330216798E-003
 Born           2   6.1172709382258869E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.59319632175573     
 Born           1   6.1315676894296733E-002
 Born           2   2.3156106062852464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6616213001175071     
 Born           1   5.6126731226860509E-002
 Born           2   2.1535088210489713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9074331057119291     
 Born           1   5.6126731227455408E-002
 Born           2   2.1535088215771607E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.334506507254865     
 Born           1   5.6126731226852619E-002
 Born           2   2.1535088209886580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6728854605320649     
 Born           1   6.1315676894297094E-002
 Born           2   2.3156106063039952E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8198362021097658     
 Born           1   5.6126731227451453E-002
 Born           2   2.1535088216032450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.334506507244141     
 Born           1   5.6126731227455547E-002
 Born           2   2.1535088215947159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8107796557265718     
 Born           1   6.1315676894291557E-002
 Born           2   2.3156106063672446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6616213001177114     
 Born           1   5.6126731226851953E-002
 Born           2   2.1535088210370112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.334506507259357     
 Born           1   5.6126731227448864E-002
 Born           2   2.1535088215049729E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9074331057004352     
 Born           1   5.6126731226861827E-002
 Born           2   2.1535088209909630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6728854605323367     
 Born           1   6.1315676894290745E-002
 Born           2   2.3156106063718771E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.43016615350393     
 Born           1   3.5480478330216798E-003
 Born           2   6.1172709382258869E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.59319632175573     
 Born           1   6.1315676894296733E-002
 Born           2   2.3156106062852464E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6616213001175071     
 Born           1   5.6126731226860509E-002
 Born           2   2.1535088210489713E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9074331057119291     
 Born           1   5.6126731227455408E-002
 Born           2   2.1535088215771607E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.334506507254865     
 Born           1   5.6126731226852619E-002
 Born           2   2.1535088209886580E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6728854605320649     
 Born           1   6.1315676894297094E-002
 Born           2   2.3156106063039952E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8198362021097658     
 Born           1   5.6126731227451453E-002
 Born           2   2.1535088216032450E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.334506507244141     
 Born           1   5.6126731227455547E-002
 Born           2   2.1535088215947159E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8107796557265718     
 Born           1   6.1315676894291557E-002
 Born           2   2.3156106063672446E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6616213001177114     
 Born           1   5.6126731226851953E-002
 Born           2   2.1535088210370112E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.334506507259357     
 Born           1   5.6126731227448864E-002
 Born           2   2.1535088215049729E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9074331057004352     
 Born           1   5.6126731226861827E-002
 Born           2   2.1535088209909630E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6728854605323367     
 Born           1   6.1315676894290745E-002
 Born           2   2.3156106063718771E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.52639284120164     
 Born           1   3.4896212074137377E-003
 Born           2   5.9799848335695338E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.66107966683080     
 Born           1   6.0648577793295431E-002
 Born           2   2.2957141101949977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5800332278131073     
 Born           1   5.5508007133818489E-002
 Born           2   2.1361902389312084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8367241430914509     
 Born           1   5.5508007134418252E-002
 Born           2   2.1361902395963263E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.171207244462989     
 Born           1   5.5508007133824776E-002
 Born           2   2.1361902390263049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5911742743055282     
 Born           1   6.0648577793300448E-002
 Born           2   2.2957141101512913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6783751734985941     
 Born           1   5.5508007134411466E-002
 Born           2   2.1361902396136942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.171207244452445     
 Born           1   5.5508007134411591E-002
 Born           2   2.1361902396023651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6694090727963644     
 Born           1   6.0648577793295945E-002
 Born           2   2.2957141102247433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5800332278132947     
 Born           1   5.5508007133820030E-002
 Born           2   2.1361902390430740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.171207244467457     
 Born           1   5.5508007134413714E-002
 Born           2   2.1361902396330461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8367241430800920     
 Born           1   5.5508007133823957E-002
 Born           2   2.1361902390079239E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5911742743058079     
 Born           1   6.0648577793294134E-002
 Born           2   2.2957141102368520E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.58835641845218     
 Born           1   3.4896212074137377E-003
 Born           2   5.9799848335695338E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.66107966683080     
 Born           1   6.0648577793295431E-002
 Born           2   2.2957141101949977E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.5800332278131073     
 Born           1   5.5508007133818489E-002
 Born           2   2.1361902389312084E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8367241430914509     
 Born           1   5.5508007134418252E-002
 Born           2   2.1361902395963263E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.171207244462989     
 Born           1   5.5508007133824776E-002
 Born           2   2.1361902390263049E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.5911742743055282     
 Born           1   6.0648577793300448E-002
 Born           2   2.2957141101512913E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.6783751734985941     
 Born           1   5.5508007134411466E-002
 Born           2   2.1361902396136942E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.171207244452445     
 Born           1   5.5508007134411591E-002
 Born           2   2.1361902396023651E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.6694090727963644     
 Born           1   6.0648577793295945E-002
 Born           2   2.2957141102247433E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.5800332278132947     
 Born           1   5.5508007133820030E-002
 Born           2   2.1361902390430740E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.171207244467457     
 Born           1   5.5508007134413714E-002
 Born           2   2.1361902396330461E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8367241430800920     
 Born           1   5.5508007133823957E-002
 Born           2   2.1361902390079239E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.5911742743058079     
 Born           1   6.0648577793294134E-002
 Born           2   2.2957141102368520E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.33915013713840     
 Born           1   3.2947085655492749E-003
 Born           2   5.4934275192395233E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.45766975118721     
 Born           1   5.7981428197283545E-002
 Born           2   2.2141200376465736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2620983568263267     
 Born           1   5.3037425873179701E-002
 Born           2   2.0645925677450773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5611796010201502     
 Born           1   5.3037425873746727E-002
 Born           2   2.0645925681661364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.534844240253383     
 Born           1   5.3037425873180270E-002
 Born           2   2.0645925677112176E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2727461570642431     
 Born           1   5.7981428197277127E-002
 Born           2   2.2141200376821159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1271085294719771     
 Born           1   5.3037425873749836E-002
 Born           2   2.0645925681702840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.534844240243476     
 Born           1   5.3037425873750640E-002
 Born           2   2.0645925681933333E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1185086214307507     
 Born           1   5.7981428197280478E-002
 Born           2   2.2141200376306596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2620983568264919     
 Born           1   5.3037425873186966E-002
 Born           2   2.0645925677040736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.534844240257657     
 Born           1   5.3037425873761361E-002
 Born           2   2.0645925681887659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5611796010092869     
 Born           1   5.3037425873184427E-002
 Born           2   2.0645925677362703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2727461570645104     
 Born           1   5.7981428197282893E-002
 Born           2   2.2141200376846309E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   402.53263582364866     
 Born           1   3.2947085655492749E-003
 Born           2   5.4934275192395233E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.45766975118721     
 Born           1   5.7981428197283545E-002
 Born           2   2.2141200376465736E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2620983568263267     
 Born           1   5.3037425873179701E-002
 Born           2   2.0645925677450773E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5611796010201502     
 Born           1   5.3037425873746727E-002
 Born           2   2.0645925681661364E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.534844240253383     
 Born           1   5.3037425873180270E-002
 Born           2   2.0645925677112176E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2727461570642431     
 Born           1   5.7981428197277127E-002
 Born           2   2.2141200376821159E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1271085294719771     
 Born           1   5.3037425873749836E-002
 Born           2   2.0645925681702840E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.534844240243476     
 Born           1   5.3037425873750640E-002
 Born           2   2.0645925681933333E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1185086214307507     
 Born           1   5.7981428197280478E-002
 Born           2   2.2141200376306596E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2620983568264919     
 Born           1   5.3037425873186966E-002
 Born           2   2.0645925677040736E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.534844240257657     
 Born           1   5.3037425873761361E-002
 Born           2   2.0645925681887659E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5611796010092869     
 Born           1   5.3037425873184427E-002
 Born           2   2.0645925677362703E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2727461570645104     
 Born           1   5.7981428197282893E-002
 Born           2   2.2141200376846309E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.52114012022730     
 Born           1   2.8910979670346035E-003
 Born           2   4.1970650053006899E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.24330611282451     
 Born           1   4.8456045748173963E-002
 Born           2   1.9061570739954599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1945140672572503     
 Born           1   4.4239687868428808E-002
 Born           2   1.7898252272490175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6359044754244008     
 Born           1   4.4239687868944437E-002
 Born           2   1.7898252276534908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3979027251301517     
 Born           1   4.4239687868430397E-002
 Born           2   1.7898252272664948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2033889846023813     
 Born           1   4.8456045748173117E-002
 Born           2   1.9061570739606828E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2758791376547194     
 Born           1   4.4239687868943313E-002
 Born           2   1.7898252276418177E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3979027251222593     
 Born           1   4.4239687868942765E-002
 Born           2   1.7898252276858599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2686276680654478     
 Born           1   4.8456045748177003E-002
 Born           2   1.9061570739309865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1945140672573986     
 Born           1   4.4239687868432707E-002
 Born           2   1.7898252272141487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3979027251337666     
 Born           1   4.4239687868943521E-002
 Born           2   1.7898252277076453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6359044754152801     
 Born           1   4.4239687868434324E-002
 Born           2   1.7898252272354888E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2033889846025900     
 Born           1   4.8456045748170612E-002
 Born           2   1.9061570739372575E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   393.17411163719822     
 Born           1   2.8910979670346035E-003
 Born           2   4.1970650053006899E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.24330611282451     
 Born           1   4.8456045748173963E-002
 Born           2   1.9061570739954599E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1945140672572503     
 Born           1   4.4239687868428808E-002
 Born           2   1.7898252272490175E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6359044754244008     
 Born           1   4.4239687868944437E-002
 Born           2   1.7898252276534908E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.3979027251301517     
 Born           1   4.4239687868430397E-002
 Born           2   1.7898252272664948E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2033889846023813     
 Born           1   4.8456045748173117E-002
 Born           2   1.9061570739606828E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.2758791376547194     
 Born           1   4.4239687868943313E-002
 Born           2   1.7898252276418177E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.3979027251222593     
 Born           1   4.4239687868942765E-002
 Born           2   1.7898252276858599E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.2686276680654478     
 Born           1   4.8456045748177003E-002
 Born           2   1.9061570739309865E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1945140672573986     
 Born           1   4.4239687868432707E-002
 Born           2   1.7898252272141487E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.3979027251337666     
 Born           1   4.4239687868943521E-002
 Born           2   1.7898252277076453E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6359044754152801     
 Born           1   4.4239687868434324E-002
 Born           2   1.7898252272354888E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2033889846025900     
 Born           1   4.8456045748170612E-002
 Born           2   1.9061570739372575E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.19931268408260     
 Born           1   2.7405315187949853E-003
 Born           2   3.2657335229267800E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   199.76979001858518     
 Born           1   3.9370198546349669E-002
 Born           2   1.5981804366136404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2372987023854911     
 Born           1   3.5870113763485797E-002
 Born           2   1.5113747708746638E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8062531251605223     
 Born           1   3.5870113763917424E-002
 Born           2   1.5113747713356389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4817621633610196     
 Born           1   3.5870113763482092E-002
 Born           2   1.5113747709011850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2444638486332971     
 Born           1   3.9370198546348940E-002
 Born           2   1.5981804366022235E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6158812889936476     
 Born           1   3.5870113763918951E-002
 Born           2   1.5113747713349499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4817621633548379     
 Born           1   3.5870113763919853E-002
 Born           2   1.5113747713209940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6099614709162999     
 Born           1   3.9370198546350689E-002
 Born           2   1.5981804365891215E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2372987023856030     
 Born           1   3.5870113763487720E-002
 Born           2   1.5113747708103286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4817621633640359     
 Born           1   3.5870113763918895E-002
 Born           2   1.5113747713282587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8062531251530491     
 Born           1   3.5870113763485235E-002
 Born           2   1.5113747708320798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2444638486334441     
 Born           1   3.9370198546348024E-002
 Born           2   1.5981804365965927E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   383.92556176396795     
 Born           1   2.7405315187949853E-003
 Born           2   3.2657335229267800E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   199.76979001858518     
 Born           1   3.9370198546349669E-002
 Born           2   1.5981804366136404E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2372987023854911     
 Born           1   3.5870113763485797E-002
 Born           2   1.5113747708746638E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8062531251605223     
 Born           1   3.5870113763917424E-002
 Born           2   1.5113747713356389E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.4817621633610196     
 Born           1   3.5870113763482092E-002
 Born           2   1.5113747709011850E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2444638486332971     
 Born           1   3.9370198546348940E-002
 Born           2   1.5981804366022235E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6158812889936476     
 Born           1   3.5870113763918951E-002
 Born           2   1.5113747713349499E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.4817621633548379     
 Born           1   3.5870113763919853E-002
 Born           2   1.5113747713209940E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6099614709162999     
 Born           1   3.9370198546350689E-002
 Born           2   1.5981804365891215E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2372987023856030     
 Born           1   3.5870113763487720E-002
 Born           2   1.5113747708103286E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.4817621633640359     
 Born           1   3.5870113763918895E-002
 Born           2   1.5113747713282587E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8062531251530491     
 Born           1   3.5870113763485235E-002
 Born           2   1.5113747708320798E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2444638486334441     
 Born           1   3.9370198546348024E-002
 Born           2   1.5981804365965927E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.15971442275446     
 Born           1   2.5981653625716766E-003
 Born           2   2.9647894875459399E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.12842660888808     
 Born           1   3.8816078957413735E-002
 Born           2   1.5924153703951015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1111779768406458     
 Born           1   3.5336965042004391E-002
 Born           2   1.5089379397019274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6969807035845608     
 Born           1   3.5336965042437246E-002
 Born           2   1.5089379402010700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2294490001535472     
 Born           1   3.5336965042007028E-002
 Born           2   1.5089379397067873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1182714040947879     
 Born           1   3.8816078957415102E-002
 Born           2   1.5924153703754233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3973610857386234     
 Born           1   3.5336965042440625E-002
 Born           2   1.5089379401985413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2294490001475857     
 Born           1   3.5336965042441403E-002
 Born           2   1.5089379402065999E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3914579389762203     
 Born           1   3.8816078957414624E-002
 Born           2   1.5924153703509946E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1111779768407515     
 Born           1   3.5336965042005848E-002
 Born           2   1.5089379397077311E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2294490001565679     
 Born           1   3.5336965042439807E-002
 Born           2   1.5089379401547303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6969807035771161     
 Born           1   3.5336965042011531E-002
 Born           2   1.5089379397087622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1182714040949415     
 Born           1   3.8816078957413576E-002
 Born           2   1.5924153704028257E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.75101745439991     
 Born           1   2.5981653625716766E-003
 Born           2   2.9647894875459399E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.12842660888808     
 Born           1   3.8816078957413735E-002
 Born           2   1.5924153703951015E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1111779768406458     
 Born           1   3.5336965042004391E-002
 Born           2   1.5089379397019274E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6969807035845608     
 Born           1   3.5336965042437246E-002
 Born           2   1.5089379402010700E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2294490001535472     
 Born           1   3.5336965042007028E-002
 Born           2   1.5089379397067873E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1182714040947879     
 Born           1   3.8816078957415102E-002
 Born           2   1.5924153703754233E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3973610857386234     
 Born           1   3.5336965042440625E-002
 Born           2   1.5089379401985413E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2294490001475857     
 Born           1   3.5336965042441403E-002
 Born           2   1.5089379402065999E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3914579389762203     
 Born           1   3.8816078957414624E-002
 Born           2   1.5924153703509946E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1111779768407515     
 Born           1   3.5336965042005848E-002
 Born           2   1.5089379397077311E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2294490001565679     
 Born           1   3.5336965042439807E-002
 Born           2   1.5089379401547303E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6969807035771161     
 Born           1   3.5336965042011531E-002
 Born           2   1.5089379397087622E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1182714040949415     
 Born           1   3.8816078957413576E-002
 Born           2   1.5924153704028257E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   196.98153147068453     
 Born           1   2.3315561687011514E-003
 Born           2   2.6991053863227805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.20762290090460     
 Born           1   4.1644232441964385E-002
 Born           2   1.7181984872043790E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2548427079642428     
 Born           1   3.7890552330963854E-002
 Born           2   1.6291557071820994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8215940233334385     
 Born           1   3.7890552331436782E-002
 Born           2   1.6291557076167034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5173893124226705     
 Born           1   3.7890552330964312E-002
 Born           2   1.6291557071394661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2625469287269344     
 Born           1   4.1644232441962657E-002
 Born           2   1.7181984871929499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6469591313140901     
 Born           1   3.7890552331441632E-002
 Born           2   1.6291557076207860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5173893124163618     
 Born           1   3.7890552331440688E-002
 Born           2   1.6291557076187393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6404902189222268     
 Born           1   4.1644232441968007E-002
 Born           2   1.7181984871614730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2548427079643534     
 Born           1   3.7890552330971258E-002
 Born           2   1.6291557072130943E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5173893124260305     
 Born           1   3.7890552331435498E-002
 Born           2   1.6291557076282130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8215940233252517     
 Born           1   3.7890552330965784E-002
 Born           2   1.6291557071828079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2625469287270956     
 Born           1   4.1644232441961845E-002
 Born           2   1.7181984872322864E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   375.91519124552087     
 Born           1   2.3315561687011514E-003
 Born           2   2.6991053863227805E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.20762290090460     
 Born           1   4.1644232441964385E-002
 Born           2   1.7181984872043790E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2548427079642428     
 Born           1   3.7890552330963854E-002
 Born           2   1.6291557071820994E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8215940233334385     
 Born           1   3.7890552331436782E-002
 Born           2   1.6291557076167034E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5173893124226705     
 Born           1   3.7890552330964312E-002
 Born           2   1.6291557071394661E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2625469287269344     
 Born           1   4.1644232441962657E-002
 Born           2   1.7181984871929499E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6469591313140901     
 Born           1   3.7890552331441632E-002
 Born           2   1.6291557076207860E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5173893124163618     
 Born           1   3.7890552331440688E-002
 Born           2   1.6291557076187393E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6404902189222268     
 Born           1   4.1644232441968007E-002
 Born           2   1.7181984871614730E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2548427079643534     
 Born           1   3.7890552330971258E-002
 Born           2   1.6291557072130943E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5173893124260305     
 Born           1   3.7890552331435498E-002
 Born           2   1.6291557076282130E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8215940233252517     
 Born           1   3.7890552330965784E-002
 Born           2   1.6291557071828079E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2625469287270956     
 Born           1   4.1644232441961845E-002
 Born           2   1.7181984872322864E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.73277208267794     
 Born           1   2.0647933195679482E-003
 Born           2   2.4375613021010008E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   251.96943483456002     
 Born           1   4.4656524383187027E-002
 Born           2   1.8514183161196611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4121282735347829     
 Born           1   4.0611961658376695E-002
 Born           2   1.7563976837031036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9580175797393902     
 Born           1   4.0611961658896661E-002
 Born           2   1.7563976842048789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8326128016637044     
 Born           1   4.0611961658377556E-002
 Born           2   1.7563976836902143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4204847831292571     
 Born           1   4.4656524383191704E-002
 Born           2   1.8514183160171020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9202001272039979     
 Born           1   4.0611961658888522E-002
 Born           2   1.7563976842233347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8326128016570973     
 Born           1   4.0611961658887905E-002
 Born           2   1.7563976841933213E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9131288046006274     
 Born           1   4.4656524383187887E-002
 Born           2   1.8514183160718453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4121282735349001     
 Born           1   4.0611961658379200E-002
 Born           2   1.7563976837367722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8326128016673744     
 Born           1   4.0611961658895447E-002
 Born           2   1.7563976842588627E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9580175797304329     
 Born           1   4.0611961658386514E-002
 Born           2   1.7563976836848085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4204847831294183     
 Born           1   4.4656524383188186E-002
 Born           2   1.8514183160660597E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.51868246969030     
 Born           1   2.0647933195679482E-003
 Born           2   2.4375613021010008E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   251.96943483456002     
 Born           1   4.4656524383187027E-002
 Born           2   1.8514183161196611E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4121282735347829     
 Born           1   4.0611961658376695E-002
 Born           2   1.7563976837031036E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9580175797393902     
 Born           1   4.0611961658896661E-002
 Born           2   1.7563976842048789E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8326128016637044     
 Born           1   4.0611961658377556E-002
 Born           2   1.7563976836902143E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4204847831292571     
 Born           1   4.4656524383191704E-002
 Born           2   1.8514183160171020E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9202001272039979     
 Born           1   4.0611961658888522E-002
 Born           2   1.7563976842233347E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8326128016570973     
 Born           1   4.0611961658887905E-002
 Born           2   1.7563976841933213E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9131288046006274     
 Born           1   4.4656524383187887E-002
 Born           2   1.8514183160718453E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4121282735349001     
 Born           1   4.0611961658379200E-002
 Born           2   1.7563976837367722E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8326128016673744     
 Born           1   4.0611961658895447E-002
 Born           2   1.7563976842588627E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9580175797304329     
 Born           1   4.0611961658386514E-002
 Born           2   1.7563976836848085E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4204847831294183     
 Born           1   4.4656524383188186E-002
 Born           2   1.8514183160660597E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.23234447758395     
 Born           1   1.8081600230902392E-003
 Born           2   2.1914722220417053E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.34256238353180     
 Born           1   4.7705008084482747E-002
 Born           2   1.9856023062543490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5752376660276570     
 Born           1   4.3367417615160289E-002
 Born           2   1.8844897487446500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0994883597735527     
 Born           1   4.3367417615715928E-002
 Born           2   1.8844897494037867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1594923887590562     
 Born           1   4.3367417615159463E-002
 Born           2   1.8844897487644630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5842549006752695     
 Born           1   4.7705008084478064E-002
 Born           2   1.9856023062686924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2035378835939339     
 Born           1   4.3367417615719071E-002
 Born           2   1.8844897493893833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1594923887520645     
 Born           1   4.3367417615720931E-002
 Born           2   1.8844897493697514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1958581329732274     
 Born           1   4.7705008084476433E-002
 Born           2   1.9856023062606295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5752376660277880     
 Born           1   4.3367417615158943E-002
 Born           2   1.8844897487463143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1594923887630886     
 Born           1   4.3367417615718280E-002
 Born           2   1.8844897494158286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0994883597638445     
 Born           1   4.3367417615159082E-002
 Born           2   1.8844897487219515E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5842549006754290     
 Born           1   4.7705008084482053E-002
 Born           2   1.9856023062301832E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.94766750271549     
 Born           1   1.8081600230902392E-003
 Born           2   2.1914722220417053E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.34256238353180     
 Born           1   4.7705008084482747E-002
 Born           2   1.9856023062543490E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5752376660276570     
 Born           1   4.3367417615160289E-002
 Born           2   1.8844897487446500E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0994883597735527     
 Born           1   4.3367417615715928E-002
 Born           2   1.8844897494037867E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1594923887590562     
 Born           1   4.3367417615159463E-002
 Born           2   1.8844897487644630E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5842549006752695     
 Born           1   4.7705008084478064E-002
 Born           2   1.9856023062686924E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2035378835939339     
 Born           1   4.3367417615719071E-002
 Born           2   1.8844897493893833E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1594923887520645     
 Born           1   4.3367417615720931E-002
 Born           2   1.8844897493697514E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1958581329732274     
 Born           1   4.7705008084476433E-002
 Born           2   1.9856023062606295E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5752376660277880     
 Born           1   4.3367417615158943E-002
 Born           2   1.8844897487463143E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1594923887630886     
 Born           1   4.3367417615718280E-002
 Born           2   1.8844897494158286E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0994883597638445     
 Born           1   4.3367417615159082E-002
 Born           2   1.8844897487219515E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5842549006754290     
 Born           1   4.7705008084482053E-002
 Born           2   1.9856023062301832E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.41277444480448     
 Born           1   1.5776198198550649E-003
 Born           2   1.9767241283298269E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.45328808731989     
 Born           1   5.0535287696700147E-002
 Born           2   2.1097066399573358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7298589417196228     
 Born           1   4.5926673944806123E-002
 Born           2   2.0029068181186193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2335936009997965     
 Born           1   4.5926673945414755E-002
 Born           2   2.0029068186335256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4693481288470673     
 Born           1   4.5926673944807705E-002
 Born           2   2.0029068181249163E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7394892892531550     
 Born           1   5.0535287696705275E-002
 Born           2   2.1097066399079347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4721135427356966     
 Born           1   4.5926673945418377E-002
 Born           2   2.0029068186724124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4693481288397647     
 Born           1   4.5926673945411396E-002
 Born           2   2.0029068186600151E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4638707458163767     
 Born           1   5.0535287696707613E-002
 Born           2   2.1097066399705688E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7298589417197499     
 Born           1   4.5926673944801696E-002
 Born           2   2.0029068180583309E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4693481288513794     
 Born           1   4.5926673945412673E-002
 Born           2   2.0029068187272595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2335936009893835     
 Born           1   4.5926673944810550E-002
 Born           2   2.0029068181232214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7394892892533225     
 Born           1   5.0535287696704109E-002
 Born           2   2.1097066399714684E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.77924374800352     
 Born           1   1.5776198198550649E-003
 Born           2   1.9767241283298269E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.45328808731989     
 Born           1   5.0535287696700147E-002
 Born           2   2.1097066399573358E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7298589417196228     
 Born           1   4.5926673944806123E-002
 Born           2   2.0029068181186193E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2335936009997965     
 Born           1   4.5926673945414755E-002
 Born           2   2.0029068186335256E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.4693481288470673     
 Born           1   4.5926673944807705E-002
 Born           2   2.0029068181249163E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7394892892531550     
 Born           1   5.0535287696705275E-002
 Born           2   2.1097066399079347E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.4721135427356966     
 Born           1   4.5926673945418377E-002
 Born           2   2.0029068186724124E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.4693481288397647     
 Born           1   4.5926673945411396E-002
 Born           2   2.0029068186600151E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.4638707458163767     
 Born           1   5.0535287696707613E-002
 Born           2   2.1097066399705688E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7298589417197499     
 Born           1   4.5926673944801696E-002
 Born           2   2.0029068180583309E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.4693481288513794     
 Born           1   4.5926673945412673E-002
 Born           2   2.0029068187272595E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2335936009893835     
 Born           1   4.5926673944810550E-002
 Born           2   2.0029068181232214E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7394892892533225     
 Born           1   5.0535287696704109E-002
 Born           2   2.1097066399714684E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.39951589780270     
 Born           1   1.3966514101104435E-003
 Born           2   1.8137467423593286E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.61785118701249     
 Born           1   5.2790255659030422E-002
 Born           2   2.2082920449182652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8551832140840587     
 Born           1   4.7966356425568395E-002
 Born           2   2.0969425447767717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3422866957671484     
 Born           1   4.7966356426185755E-002
 Born           2   2.0969425454419880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7204844171086897     
 Born           1   4.7966356425565508E-002
 Born           2   2.0969425447795378E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8653012430503266     
 Born           1   5.2790255659028347E-002
 Born           2   2.2082920449187929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6897883763441692     
 Born           1   4.7966356426188614E-002
 Born           2   2.0969425454689641E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7204844171012450     
 Born           1   4.7966356426190494E-002
 Born           2   2.0969425455112401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6810988248624028     
 Born           1   5.2790255659032587E-002
 Born           2   2.2082920448530821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8551832140842173     
 Born           1   4.7966356425566348E-002
 Born           2   2.0969425447221702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7204844171132532     
 Born           1   4.7966356426202075E-002
 Born           2   2.0969425453989707E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3422866957562269     
 Born           1   4.7966356425570719E-002
 Born           2   2.0969425448146126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8653012430505029     
 Born           1   5.2790255659034287E-002
 Born           2   2.2082920447949545E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   366.31496569065325     
 Born           1   1.3966514101104435E-003
 Born           2   1.8137467423593286E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.61785118701249     
 Born           1   5.2790255659030422E-002
 Born           2   2.2082920449182652E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8551832140840587     
 Born           1   4.7966356425568395E-002
 Born           2   2.0969425447767717E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3422866957671484     
 Born           1   4.7966356426185755E-002
 Born           2   2.0969425454419880E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.7204844171086897     
 Born           1   4.7966356425565508E-002
 Born           2   2.0969425447795378E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8653012430503266     
 Born           1   5.2790255659028347E-002
 Born           2   2.2082920449187929E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.6897883763441692     
 Born           1   4.7966356426188614E-002
 Born           2   2.0969425454689641E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.7204844171012450     
 Born           1   4.7966356426190494E-002
 Born           2   2.0969425455112401E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.6810988248624028     
 Born           1   5.2790255659032587E-002
 Born           2   2.2082920448530821E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8551832140842173     
 Born           1   4.7966356425566348E-002
 Born           2   2.0969425447221702E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.7204844171132532     
 Born           1   4.7966356426202075E-002
 Born           2   2.0969425453989707E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3422866957562269     
 Born           1   4.7966356425570719E-002
 Born           2   2.0969425448146126E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8653012430505029     
 Born           1   5.2790255659034287E-002
 Born           2   2.2082920447949545E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.49730449258800     
 Born           1   1.2943951587873622E-003
 Born           2   1.7242854477165589E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   338.81997962355723     
 Born           1   5.4081335987926415E-002
 Born           2   2.2646008246240572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9280657069931406     
 Born           1   4.9134481516982138E-002
 Born           2   2.1506402539960725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4054959084962002     
 Born           1   4.9134481517637080E-002
 Born           2   2.1506402545869255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8665277537586631     
 Born           1   4.9134481516988265E-002
 Born           2   2.1506402539916235E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9384620514256534     
 Born           1   5.4081335987921829E-002
 Born           2   2.2646008246564301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8163704213832164     
 Born           1   4.9134481517633596E-002
 Born           2   2.1506402545742859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8665277537510923     
 Born           1   4.9134481517637836E-002
 Born           2   2.1506402545783739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8074265476514668     
 Born           1   5.4081335987925375E-002
 Born           2   2.2646008246673659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9280657069932658     
 Born           1   4.9134481516998917E-002
 Born           2   2.1506402540975514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8665277537633980     
 Born           1   4.9134481517632389E-002
 Born           2   2.1506402545914862E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4054959084849727     
 Born           1   4.9134481516987003E-002
 Born           2   2.1506402540006484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9384620514258404     
 Born           1   5.4081335987927144E-002
 Born           2   2.2646008245919683E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   365.74377614651581     
 Born           1   1.2943951587873622E-003
 Born           2   1.7242854477165589E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.81997962355723     
 Born           1   5.4081335987926415E-002
 Born           2   2.2646008246240572E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9280657069931406     
 Born           1   4.9134481516982138E-002
 Born           2   2.1506402539960725E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4054959084962002     
 Born           1   4.9134481517637080E-002
 Born           2   2.1506402545869255E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8665277537586631     
 Born           1   4.9134481516988265E-002
 Born           2   2.1506402539916235E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9384620514256534     
 Born           1   5.4081335987921829E-002
 Born           2   2.2646008246564301E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8163704213832164     
 Born           1   4.9134481517633596E-002
 Born           2   2.1506402545742859E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8665277537510923     
 Born           1   4.9134481517637836E-002
 Born           2   2.1506402545783739E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8074265476514668     
 Born           1   5.4081335987925375E-002
 Born           2   2.2646008246673659E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9280657069932658     
 Born           1   4.9134481516998917E-002
 Born           2   2.1506402540975514E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8665277537633980     
 Born           1   4.9134481517632389E-002
 Born           2   2.1506402545914862E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4054959084849727     
 Born           1   4.9134481516987003E-002
 Born           2   2.1506402540006484E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9384620514258404     
 Born           1   5.4081335987927144E-002
 Born           2   2.2646008245919683E-004
 end RHOVAL
10.11.2023 12:25:16:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:16:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.87820118
          p =  0.94840480
          d =  9.98489521
          ns   9.98489521
          -------------------
          TOT 11.80832302
   ==========================
      2   s =  0.71279745
          p =  0.71155105
          d =  9.54852539
          ns   9.54852539
          -------------------
          TOT 10.96868091
   ==========================
      3   s =  0.71280492
          p =  0.71153780
          d =  9.54853070
          ns   9.54853070
          -------------------
          TOT 10.96868033
   ==========================
      4   s =  0.71280492
          p =  0.71153780
          d =  9.54853070
          ns   9.54853070
          -------------------
          TOT 10.96868033
   ==========================
      5   s =  0.71280492
          p =  0.71153780
          d =  9.54853070
          ns   9.54853070
          -------------------
          TOT 10.96868033
   ==========================
      6   s =  0.71279745
          p =  0.71155105
          d =  9.54852539
          ns   9.54852539
          -------------------
          TOT 10.96868091
   ==========================
      7   s =  0.71280492
          p =  0.71153780
          d =  9.54853070
          ns   9.54853070
          -------------------
          TOT 10.96868033
   ==========================
      8   s =  0.71280492
          p =  0.71153780
          d =  9.54853070
          ns   9.54853070
          -------------------
          TOT 10.96868033
   ==========================
      9   s =  0.71279745
          p =  0.71155105
          d =  9.54852539
          ns   9.54852539
          -------------------
          TOT 10.96868091
   ==========================
     10   s =  0.71280492
          p =  0.71153780
          d =  9.54853070
          ns   9.54853070
          -------------------
          TOT 10.96868033
   ==========================
     11   s =  0.71280492
          p =  0.71153780
          d =  9.54853070
          ns   9.54853070
          -------------------
          TOT 10.96868033
   ==========================
     12   s =  0.71280492
          p =  0.71153780
          d =  9.54853070
          ns   9.54853070
          -------------------
          TOT 10.96868033
   ==========================
     13   s =  0.71279745
          p =  0.71155105
          d =  9.54852539
          ns   9.54852539
          -------------------
          TOT 10.96868091

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

10.11.2023 12:25:16:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:16:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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
10.11.2023 12:25:16:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:16:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.808323
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.191677

  Atom    2 charge in wigner seitz cell =   28.968681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031319

  Atom    3 charge in wigner seitz cell =   28.968680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031320

  Atom    4 charge in wigner seitz cell =   28.968680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031320

  Atom    5 charge in wigner seitz cell =   28.968680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031320

  Atom    6 charge in wigner seitz cell =   28.968681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031319

  Atom    7 charge in wigner seitz cell =   28.968680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031320

  Atom    8 charge in wigner seitz cell =   28.968680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031320

  Atom    9 charge in wigner seitz cell =   28.968681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031319

  Atom   10 charge in wigner seitz cell =   28.968680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031320

  Atom   11 charge in wigner seitz cell =   28.968680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031320

  Atom   12 charge in wigner seitz cell =   28.968680
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031320

  Atom   13 charge in wigner seitz cell =   28.968681
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.031319

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:25:16:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:16:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:16:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:16:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:25:16:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:16:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:25:17:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:17:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:17:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:17:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:17:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:17:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  9.3398D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.1685D-02
      rms-error for atom  2 :v+ + v- =  7.8083D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.0213D-02
      rms-error for atom  3 :v+ + v- =  7.8093D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.0226D-02
      rms-error for atom  4 :v+ + v- =  7.8093D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.0226D-02
      rms-error for atom  5 :v+ + v- =  7.8093D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.0226D-02
      rms-error for atom  6 :v+ + v- =  7.8083D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.0213D-02
      rms-error for atom  7 :v+ + v- =  7.8093D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.0226D-02
      rms-error for atom  8 :v+ + v- =  7.8093D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.0226D-02
      rms-error for atom  9 :v+ + v- =  7.8083D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.0213D-02
      rms-error for atom 10 :v+ + v- =  7.8093D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.0226D-02
      rms-error for atom 11 :v+ + v- =  7.8093D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.0226D-02
      rms-error for atom 12 :v+ + v- =  7.8093D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.0226D-02
      rms-error for atom 13 :v+ + v- =  7.8083D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.0213D-02
      ITERATION   3 average rms-error : v+ + v- =  3.1358D-02
10.11.2023 12:25:17:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:17:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.7026418111437912E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.0141698371668475E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.0513942241347195E-017
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.4659451430770164E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.3948560625758623E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.4527439298751201E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.1389164528500130E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.5299786669742526E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.4966674954548494E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   3.0055123621888113E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.1851083704739096E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.5899739762418686E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   5.7383013132441110E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5207782640474501E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.1665893080514129E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.4567480059820638E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2903713317415311E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.4466632498902321E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   6.1355782774196604E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.1560928892217378E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   9.7767145356925515E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.8782127692487338E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.3836022665442187E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.9234076165062313E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   3.4123004495825556E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.7322516131478435E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.4221137963887426E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.2311696509035683E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.6832529830375708E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.5431481891573540E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.6832529830482003E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.6476376775525550E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.4221137963556268E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.0365541215570825E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.1416714205218514E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.5922300095288885E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.3640178144696618E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.0427581729352976E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.1413943067524072E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.3726858780324350E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.9738532040475978E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.7158093991860521E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.3803539495984288E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.4847279219003931E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.5171557934856479E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.9434143945533256E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.6659924407350508E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.5318716510116778E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.3141551261264506E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.0836414030395146E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.8116149035635964E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.1025359048072958E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.0257604621689179E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.1164558417521696E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.3037567617295528E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.5784576798895496E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2691369722324063E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   3.0302144817112445E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.3600953205644796E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.1244549991842373E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.8509001098257802E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.4847279218882597E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.6626036246230324E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.5171557934824690E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.1025359048073673E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   5.7606610327916993E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.0836414030428919E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.3141551261196288E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.0310286743342321E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.8116149035464021E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   6.3965172256136927E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   6.2524225221124535E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.3600953205772856E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.7318717382668367E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2691369723856640E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   6.9037377215466963E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   3.0302144817106265E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.5474338010811626E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.5023450476747851E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.5525662038538710E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.3855554566581820E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.4847279219009829E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.5171557934846948E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.5261657545515070E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.9108201428460029E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.5569625894274165E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.3141551261264050E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.0836414030397011E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.8116149035633850E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.1025359048066865E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   4.5412735873290890E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.8221869060348108E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.5774757422519837E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.2009534277265220E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2691369722324508E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   3.0302144817111702E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.3600953205644503E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.9702008348649978E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   8.8162160131035286E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   4.8607374496324010E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.9886983098922499E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.4221137963886169E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.2047290770945594E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.6832529830378755E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.6331892550206233E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.6832529830483207E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   5.3115512426797327E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.4221137963555075E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   3.0324883516913272E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.0294085943396288E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.5922300095288283E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   8.4000560223750123E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.5810334428523066E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.1551665089592335E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   6.9284758635816611E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.8425651172872215E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.1566666771946270E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.4847279218883150E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.5565124975613139E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.5171557934820516E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.1025359048070139E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.0425956066946839E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.0836414030428800E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.3141551261196504E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.2654518297375380E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.8116149035461744E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.8192484327598355E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.5572042052202881E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.3600953205772244E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.6011015295890354E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2691369723857030E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   8.6344345567442920E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   3.0302144817105907E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.3471026396044825E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   6.8315407455290177E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.9235581795672140E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.4847279218872363E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1190541334275683E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.5171557934825839E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.1025359048072329E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.1255848493621332E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.0836414030428486E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.3141551261194564E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   5.2504862499221353E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.8116149035464986E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.6758445581855440E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.2274827088079548E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.3600953205772688E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.7747704083319669E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2691369723856198E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.3058624117046172E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   3.0302144817106319E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.6136438255493549E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   3.1890894203674166E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.3984944621713708E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.3106513102312330E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.6898981562256219E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.4221137963886971E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.6845264022625005E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.6832529830376283E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.0818736923745688E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.6832529830482459E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   4.4529246563411368E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.4221137963555075E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.0315403421652562E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.1949668015598744E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.5922300095287817E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.1835834691261296E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.9718254662802229E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.1395980097269165E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   9.2513760843011577E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   4.8858101388017355E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.2803505582956603E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   6.0869281484010531E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.4847279219001914E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.5171557934851253E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.1956035198620554E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   4.6460228398173960E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.9756527867383704E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.3141551261260960E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.0836414030395992E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.8116149035637255E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.1025359048068860E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.8840109880639755E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   7.6260449194038013E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   5.2840160741922106E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.9763489744433211E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2691369722324462E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   3.0302144817113719E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.3600953205645647E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   5.8288483498712373E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.3288580178990051E-018
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.4847279218882684E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.5004353105063974E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.5171557934835380E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.1025359048069282E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   4.1672960838135775E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.0836414030429505E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.3141551261195290E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.9408145879832166E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.8116149035464942E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.0987910187988589E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   4.6901043041622168E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.3600953205772276E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   9.3363548103727523E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2691369723856737E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   8.2752677947170451E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   3.0302144817107723E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   7.9909536812087691E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.2284529713487277E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.2827963464427316E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   6.0706421455824394E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.4847279219011975E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.5171557934863591E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.7389781822033012E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.8190087015906611E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   7.9778540609029415E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.3141551261263096E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.0836414030398562E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.8116149035640290E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.1025359048071407E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   4.7577377214762089E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   7.1594107703523829E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   9.3614259863912909E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.3204846461127083E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2691369722324876E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   3.0302144817115513E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.3600953205644693E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.0387416852249776E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.7752920890613442E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   9.3521165585012223E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.3786176451301310E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.4221137963887307E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.8020134230237684E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.6832529830375914E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   8.3496124526914330E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.6832529830482350E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.0131653655006245E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.4221137963555899E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.0278825086687859E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.6964659741239043E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.5922300095288587E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   6.7270558832402623E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   4.0007663932614062E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.0732830577221084E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   9.6384082395651426E-018
10.11.2023 12:25:17:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:17:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:17:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:17:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.36510285 p =  -471.98650831

       valence  contribution :  s =    -0.42064774 p =    -0.28419729
                                d =    -5.38718708
                                ns      0.00124606
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2061.44239721
                                   band energy per atom :   -6.0907860526

     coulomb  contribution :   0   1543.53827458  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000132
     --------------------------------------------------------------------
     tot. coulomb contribution :   1543.53827326

     ex.-cor. contribution :   0   -137.88818519  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00170145
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.88648374

     eff. pot. contribution     :  -2935.88889162
     total double counting contribution                 :  -1530.23710210

   Total contribution of atom  1 = -3591.67949931
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24476643 p =  -429.09436572

       valence  contribution :  s =    -0.28582688 p =    -0.20051310
                                d =    -1.87946862
                                ns      0.00150945
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70343130
                                   band energy per atom :   -2.3642991536

     coulomb  contribution :   0   1423.42415773  1     -0.00032280
                               2      0.00000402  3      0.00000900
                               4      0.00003415
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42388211

     ex.-cor. contribution :   0   -130.09517350  1     -0.00013420
                               2     -0.00001003  3      0.00000022
                               4      0.00207123
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09324629

     eff. pot. contribution     :  -2703.10475465
     total double counting contribution                 :  -1409.77411882

   Total contribution of atom  2 = -3309.47755012
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24475073 p =  -429.09433759

       valence  contribution :  s =    -0.28582299 p =    -0.20050085
                                d =    -1.87945312
                                ns      0.00150956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70335571
                                   band energy per atom :   -2.3642673932

     coulomb  contribution :   0   1423.42471993  1     -0.00032284
                               2      0.00000462  3      0.00000897
                               4      0.00003419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42444488

     ex.-cor. contribution :   0   -130.09518987  1     -0.00013428
                               2     -0.00001025  3      0.00000022
                               4      0.00207129
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09326289

     eff. pot. contribution     :  -2703.10535120
     total double counting contribution                 :  -1409.77416921

   Total contribution of atom  3 = -3309.47752492
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24475073 p =  -429.09433759

       valence  contribution :  s =    -0.28582299 p =    -0.20050085
                                d =    -1.87945312
                                ns      0.00150956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70335571
                                   band energy per atom :   -2.3642673932

     coulomb  contribution :   0   1423.42471993  1     -0.00032284
                               2      0.00000462  3      0.00000897
                               4      0.00003419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42444488

     ex.-cor. contribution :   0   -130.09518987  1     -0.00013428
                               2     -0.00001025  3      0.00000022
                               4      0.00207129
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09326289

     eff. pot. contribution     :  -2703.10535120
     total double counting contribution                 :  -1409.77416921

   Total contribution of atom  4 = -3309.47752492
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24475073 p =  -429.09433759

       valence  contribution :  s =    -0.28582299 p =    -0.20050085
                                d =    -1.87945312
                                ns      0.00150956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70335571
                                   band energy per atom :   -2.3642673932

     coulomb  contribution :   0   1423.42471993  1     -0.00032284
                               2      0.00000462  3      0.00000897
                               4      0.00003419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42444488

     ex.-cor. contribution :   0   -130.09518987  1     -0.00013428
                               2     -0.00001025  3      0.00000022
                               4      0.00207129
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09326289

     eff. pot. contribution     :  -2703.10535120
     total double counting contribution                 :  -1409.77416921

   Total contribution of atom  5 = -3309.47752492
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24476643 p =  -429.09436572

       valence  contribution :  s =    -0.28582688 p =    -0.20051310
                                d =    -1.87946862
                                ns      0.00150945
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70343130
                                   band energy per atom :   -2.3642991536

     coulomb  contribution :   0   1423.42415773  1     -0.00032280
                               2      0.00000402  3      0.00000900
                               4      0.00003415
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42388211

     ex.-cor. contribution :   0   -130.09517350  1     -0.00013420
                               2     -0.00001003  3      0.00000022
                               4      0.00207123
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09324629

     eff. pot. contribution     :  -2703.10475465
     total double counting contribution                 :  -1409.77411882

   Total contribution of atom  6 = -3309.47755012
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24475073 p =  -429.09433759

       valence  contribution :  s =    -0.28582299 p =    -0.20050085
                                d =    -1.87945312
                                ns      0.00150956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70335571
                                   band energy per atom :   -2.3642673932

     coulomb  contribution :   0   1423.42471993  1     -0.00032284
                               2      0.00000462  3      0.00000897
                               4      0.00003419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42444488

     ex.-cor. contribution :   0   -130.09518987  1     -0.00013428
                               2     -0.00001025  3      0.00000022
                               4      0.00207129
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09326289

     eff. pot. contribution     :  -2703.10535120
     total double counting contribution                 :  -1409.77416921

   Total contribution of atom  7 = -3309.47752492
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24475073 p =  -429.09433759

       valence  contribution :  s =    -0.28582299 p =    -0.20050085
                                d =    -1.87945312
                                ns      0.00150956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70335571
                                   band energy per atom :   -2.3642673932

     coulomb  contribution :   0   1423.42471993  1     -0.00032284
                               2      0.00000462  3      0.00000897
                               4      0.00003419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42444488

     ex.-cor. contribution :   0   -130.09518987  1     -0.00013428
                               2     -0.00001025  3      0.00000022
                               4      0.00207129
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09326289

     eff. pot. contribution     :  -2703.10535120
     total double counting contribution                 :  -1409.77416921

   Total contribution of atom  8 = -3309.47752492
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24476643 p =  -429.09436572

       valence  contribution :  s =    -0.28582688 p =    -0.20051310
                                d =    -1.87946862
                                ns      0.00150945
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70343130
                                   band energy per atom :   -2.3642991536

     coulomb  contribution :   0   1423.42415773  1     -0.00032280
                               2      0.00000402  3      0.00000900
                               4      0.00003415
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42388211

     ex.-cor. contribution :   0   -130.09517350  1     -0.00013420
                               2     -0.00001003  3      0.00000022
                               4      0.00207123
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09324629

     eff. pot. contribution     :  -2703.10475465
     total double counting contribution                 :  -1409.77411882

   Total contribution of atom  9 = -3309.47755012
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24475073 p =  -429.09433759

       valence  contribution :  s =    -0.28582299 p =    -0.20050085
                                d =    -1.87945312
                                ns      0.00150956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70335571
                                   band energy per atom :   -2.3642673932

     coulomb  contribution :   0   1423.42471993  1     -0.00032284
                               2      0.00000462  3      0.00000897
                               4      0.00003419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42444488

     ex.-cor. contribution :   0   -130.09518987  1     -0.00013428
                               2     -0.00001025  3      0.00000022
                               4      0.00207129
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09326289

     eff. pot. contribution     :  -2703.10535120
     total double counting contribution                 :  -1409.77416921

   Total contribution of atom 10 = -3309.47752492
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24475073 p =  -429.09433759

       valence  contribution :  s =    -0.28582299 p =    -0.20050085
                                d =    -1.87945312
                                ns      0.00150956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70335571
                                   band energy per atom :   -2.3642673932

     coulomb  contribution :   0   1423.42471993  1     -0.00032284
                               2      0.00000462  3      0.00000897
                               4      0.00003419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42444488

     ex.-cor. contribution :   0   -130.09518987  1     -0.00013428
                               2     -0.00001025  3      0.00000022
                               4      0.00207129
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09326289

     eff. pot. contribution     :  -2703.10535120
     total double counting contribution                 :  -1409.77416921

   Total contribution of atom 11 = -3309.47752492
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24475073 p =  -429.09433759

       valence  contribution :  s =    -0.28582299 p =    -0.20050085
                                d =    -1.87945312
                                ns      0.00150956
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70335571
                                   band energy per atom :   -2.3642673932

     coulomb  contribution :   0   1423.42471993  1     -0.00032284
                               2      0.00000462  3      0.00000897
                               4      0.00003419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42444488

     ex.-cor. contribution :   0   -130.09518987  1     -0.00013428
                               2     -0.00001025  3      0.00000022
                               4      0.00207129
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09326289

     eff. pot. contribution     :  -2703.10535120
     total double counting contribution                 :  -1409.77416921

   Total contribution of atom 12 = -3309.47752492
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.24476643 p =  -429.09436572

       valence  contribution :  s =    -0.28582688 p =    -0.20051310
                                d =    -1.87946862
                                ns      0.00150945
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.70343130
                                   band energy per atom :   -2.3642991536

     coulomb  contribution :   0   1423.42415773  1     -0.00032280
                               2      0.00000402  3      0.00000900
                               4      0.00003415
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.42388211

     ex.-cor. contribution :   0   -130.09517350  1     -0.00013420
                               2     -0.00001003  3      0.00000022
                               4      0.00207123
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09324629

     eff. pot. contribution     :  -2703.10475465
     total double counting contribution                 :  -1409.77411882

   Total contribution of atom 13 = -3309.47755012
                                   sum of band energies :  -34.4621218128
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.40989913
                                eV  :  -589204.74600552
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:25:17:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:25:17:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1186.3969376973666     
 Born           1   2.0413431286758380E-002
 Born           2   2.7151810414905337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.99181676234420     
 Born           1   4.6161288264251234E-002
 Born           2   1.3588642815264937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9107153914223796     
 Born           1   4.3095849547116233E-002
 Born           2   1.2129467426060684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9104099035304154     
 Born           1   4.3095849547419796E-002
 Born           2   1.2129467427691837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.817497459682038     
 Born           1   4.3095849547130999E-002
 Born           2   1.2129467424079004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9111499694633789     
 Born           1   4.6161288264236072E-002
 Born           2   1.3588642817150112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.817368967641624     
 Born           1   4.3095849547418616E-002
 Born           2   1.2129467428135858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.817497459675435     
 Born           1   4.3095849547414293E-002
 Born           2   1.2129467427606729E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.817626400403720     
 Born           1   4.6161288264229244E-002
 Born           2   1.3588642816162136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9107153914225554     
 Born           1   4.3095849547107358E-002
 Born           2   1.2129467425942444E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.817497459678812     
 Born           1   4.3095849547417540E-002
 Born           2   1.2129467427279242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9104099035293158     
 Born           1   4.3095849547119452E-002
 Born           2   1.2129467426730195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9111499694634393     
 Born           1   4.6161288264238466E-002
 Born           2   1.3588642815982790E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1237.1691249519572     
 Born           1   2.0413431286758380E-002
 Born           2   2.7151810414905337E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.99181676234420     
 Born           1   4.6161288264251234E-002
 Born           2   1.3588642815264937E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9107153914223796     
 Born           1   4.3095849547116233E-002
 Born           2   1.2129467426060684E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9104099035304154     
 Born           1   4.3095849547419796E-002
 Born           2   1.2129467427691837E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.817497459682038     
 Born           1   4.3095849547130999E-002
 Born           2   1.2129467424079004E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9111499694633789     
 Born           1   4.6161288264236072E-002
 Born           2   1.3588642817150112E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.817368967641624     
 Born           1   4.3095849547418616E-002
 Born           2   1.2129467428135858E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.817497459675435     
 Born           1   4.3095849547414293E-002
 Born           2   1.2129467427606729E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.817626400403720     
 Born           1   4.6161288264229244E-002
 Born           2   1.3588642816162136E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9107153914225554     
 Born           1   4.3095849547107358E-002
 Born           2   1.2129467425942444E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.817497459678812     
 Born           1   4.3095849547417540E-002
 Born           2   1.2129467427279242E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9104099035293158     
 Born           1   4.3095849547119452E-002
 Born           2   1.2129467426730195E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9111499694634393     
 Born           1   4.6161288264238466E-002
 Born           2   1.3588642815982790E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   106.19472059481143     
 Born           1   1.9766049134675542E-002
 Born           2   2.6183742626838299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.35680996557494     
 Born           1   4.5728067267361644E-002
 Born           2   1.3445294148231184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8959626274101531     
 Born           1   4.2693626185873017E-002
 Born           2   1.2000047140410351E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8956579127916742     
 Born           1   4.2693626186217713E-002
 Born           2   1.2000047143701919E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.788004398464745     
 Born           1   4.2693626185873676E-002
 Born           2   1.2000047140552482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8963962355929160     
 Born           1   4.5728067267376736E-002
 Born           2   1.3445294148692864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.787876524344865     
 Born           1   4.2693626186205376E-002
 Born           2   1.2000047144406475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.788004398458138     
 Born           1   4.2693626186200553E-002
 Born           2   1.2000047144718556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.788133143162677     
 Born           1   4.5728067267379428E-002
 Born           2   1.3445294150185051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8959626274103369     
 Born           1   4.2693626185871573E-002
 Born           2   1.2000047139207517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.788004398461515     
 Born           1   4.2693626186191394E-002
 Born           2   1.2000047144764480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8956579127905844     
 Born           1   4.2693626185873891E-002
 Born           2   1.2000047140138074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8963962355929667     
 Born           1   4.5728067267379768E-002
 Born           2   1.3445294151203540E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1215.8032908122409     
 Born           1   1.9766049134675542E-002
 Born           2   2.6183742626838299E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.35680996557494     
 Born           1   4.5728067267361644E-002
 Born           2   1.3445294148231184E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8959626274101531     
 Born           1   4.2693626185873017E-002
 Born           2   1.2000047140410351E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8956579127916742     
 Born           1   4.2693626186217713E-002
 Born           2   1.2000047143701919E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.788004398464745     
 Born           1   4.2693626185873676E-002
 Born           2   1.2000047140552482E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8963962355929160     
 Born           1   4.5728067267376736E-002
 Born           2   1.3445294148692864E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.787876524344865     
 Born           1   4.2693626186205376E-002
 Born           2   1.2000047144406475E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.788004398458138     
 Born           1   4.2693626186200553E-002
 Born           2   1.2000047144718556E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.788133143162677     
 Born           1   4.5728067267379428E-002
 Born           2   1.3445294150185051E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8959626274103369     
 Born           1   4.2693626185871573E-002
 Born           2   1.2000047139207517E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.788004398461515     
 Born           1   4.2693626186191394E-002
 Born           2   1.2000047144764480E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8956579127905844     
 Born           1   4.2693626185873891E-002
 Born           2   1.2000047140138074E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8963962355929667     
 Born           1   4.5728067267379768E-002
 Born           2   1.3445294151203540E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   80.765942235288406     
 Born           1   1.8570978306348750E-002
 Born           2   2.4399930292114594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   106.81238234554272     
 Born           1   4.4819589880806934E-002
 Born           2   1.3146276304521067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8664064920461794     
 Born           1   4.1850758226196494E-002
 Born           2   1.1729032881045166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8661033291320726     
 Born           1   4.1850758226466042E-002
 Born           2   1.1729032882882009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.728915741729608     
 Born           1   4.1850758226187827E-002
 Born           2   1.1729032880926327E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8668381576331878     
 Born           1   4.4819589880800405E-002
 Born           2   1.3146276302678392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.728789028376752     
 Born           1   4.1850758226458160E-002
 Born           2   1.1729032882445751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.728915741723034     
 Born           1   4.1850758226458257E-002
 Born           2   1.1729032883406907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.729044096661003     
 Born           1   4.4819589880798781E-002
 Born           2   1.3146276303797945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8664064920463543     
 Born           1   4.1850758226175053E-002
 Born           2   1.1729032881795569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.728915741726423     
 Born           1   4.1850758226470955E-002
 Born           2   1.1729032882498747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8661033291309961     
 Born           1   4.1850758226182769E-002
 Born           2   1.1729032879989500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8668381576332544     
 Born           1   4.4819589880805685E-002
 Born           2   1.3146276303308937E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1176.9327717853728     
 Born           1   1.8570978306348750E-002
 Born           2   2.4399930292114594E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   106.81238234554272     
 Born           1   4.4819589880806934E-002
 Born           2   1.3146276304521067E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8664064920461794     
 Born           1   4.1850758226196494E-002
 Born           2   1.1729032881045166E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8661033291320726     
 Born           1   4.1850758226466042E-002
 Born           2   1.1729032882882009E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.728915741729608     
 Born           1   4.1850758226187827E-002
 Born           2   1.1729032880926327E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8668381576331878     
 Born           1   4.4819589880800405E-002
 Born           2   1.3146276302678392E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.728789028376752     
 Born           1   4.1850758226458160E-002
 Born           2   1.1729032882445751E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.728915741723034     
 Born           1   4.1850758226458257E-002
 Born           2   1.1729032883406907E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.729044096661003     
 Born           1   4.4819589880798781E-002
 Born           2   1.3146276303797945E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8664064920463543     
 Born           1   4.1850758226175053E-002
 Born           2   1.1729032881795569E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.728915741726423     
 Born           1   4.1850758226470955E-002
 Born           2   1.1729032882498747E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8661033291309961     
 Born           1   4.1850758226182769E-002
 Born           2   1.1729032879989500E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8668381576332544     
 Born           1   4.4819589880805685E-002
 Born           2   1.3146276303308937E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   93.245503178785711     
 Born           1   1.8184617246124749E-002
 Born           2   2.3826956828445687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   102.95188358794736     
 Born           1   4.4495393634734648E-002
 Born           2   1.3042388697909608E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8520671438697862     
 Born           1   4.1549628345997673E-002
 Born           2   1.1635626996153613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8517646709814350     
 Born           1   4.1549628346319152E-002
 Born           2   1.1635627001373494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.700246556672960     
 Born           1   4.1549628346007041E-002
 Born           2   1.1635626996078472E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8524978114733770     
 Born           1   4.4495393634706996E-002
 Born           2   1.3042388699419736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.700120171034493     
 Born           1   4.1549628346313532E-002
 Born           2   1.1635627002344681E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.700246556666407     
 Born           1   4.1549628346303713E-002
 Born           2   1.1635627000959366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.700374604066822     
 Born           1   4.4495393634701876E-002
 Born           2   1.3042388700444253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8520671438699603     
 Born           1   4.1549628346028329E-002
 Born           2   1.1635626997595925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.700246556669779     
 Born           1   4.1549628346285797E-002
 Born           2   1.1635627002057401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8517646709803568     
 Born           1   4.1549628346008796E-002
 Born           2   1.1635626995925773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8524978114734427     
 Born           1   4.4495393634715871E-002
 Born           2   1.3042388699103380E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.7987813732814     
 Born           1   1.8184617246124749E-002
 Born           2   2.3826956828445687E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   102.95188358794736     
 Born           1   4.4495393634734648E-002
 Born           2   1.3042388697909608E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8520671438697862     
 Born           1   4.1549628345997673E-002
 Born           2   1.1635626996153613E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8517646709814350     
 Born           1   4.1549628346319152E-002
 Born           2   1.1635627001373494E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.700246556672960     
 Born           1   4.1549628346007041E-002
 Born           2   1.1635626996078472E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8524978114733770     
 Born           1   4.4495393634706996E-002
 Born           2   1.3042388699419736E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.700120171034493     
 Born           1   4.1549628346313532E-002
 Born           2   1.1635627002344681E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.700246556666407     
 Born           1   4.1549628346303713E-002
 Born           2   1.1635627000959366E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.700374604066822     
 Born           1   4.4495393634701876E-002
 Born           2   1.3042388700444253E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8520671438699603     
 Born           1   4.1549628346028329E-002
 Born           2   1.1635626997595925E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.700246556669779     
 Born           1   4.1549628346285797E-002
 Born           2   1.1635627002057401E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8517646709803568     
 Born           1   4.1549628346008796E-002
 Born           2   1.1635626995925773E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8524978114734427     
 Born           1   4.4495393634715871E-002
 Born           2   1.3042388699103380E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   103.59512564272804     
 Born           1   1.8224162287046850E-002
 Born           2   2.3911993670758681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   104.50846745347943     
 Born           1   4.4560637339664436E-002
 Born           2   1.3076003975744406E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8353643288506847     
 Born           1   4.1608359627488142E-002
 Born           2   1.1669777443961027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8350624624109875     
 Born           1   4.1608359627785294E-002
 Born           2   1.1669777446403428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.666846042397591     
 Born           1   4.1608359627468221E-002
 Born           2   1.1669777443780491E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8357936615924100     
 Born           1   4.4560637339675399E-002
 Born           2   1.3076003976277760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.666719305526440     
 Born           1   4.1608359627779645E-002
 Born           2   1.1669777445296034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.666846042391045     
 Born           1   4.1608359627783496E-002
 Born           2   1.1669777446102291E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.666973361433467     
 Born           1   4.4560637339678306E-002
 Born           2   1.3076003973744370E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8353643288508463     
 Born           1   4.1608359627500813E-002
 Born           2   1.1669777443925412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.666846042394413     
 Born           1   4.1608359627775544E-002
 Born           2   1.1669777443878228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8350624624099208     
 Born           1   4.1608359627502568E-002
 Born           2   1.1669777443364368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8357936615924739     
 Born           1   4.4560637339672089E-002
 Born           2   1.3076003974402031E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1161.4799428332637     
 Born           1   1.8224162287046850E-002
 Born           2   2.3911993670758681E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   104.50846745347943     
 Born           1   4.4560637339664436E-002
 Born           2   1.3076003975744406E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8353643288506847     
 Born           1   4.1608359627488142E-002
 Born           2   1.1669777443961027E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8350624624109875     
 Born           1   4.1608359627785294E-002
 Born           2   1.1669777446403428E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.666846042397591     
 Born           1   4.1608359627468221E-002
 Born           2   1.1669777443780491E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8357936615924100     
 Born           1   4.4560637339675399E-002
 Born           2   1.3076003976277760E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.666719305526440     
 Born           1   4.1608359627779645E-002
 Born           2   1.1669777445296034E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.666846042391045     
 Born           1   4.1608359627783496E-002
 Born           2   1.1669777446102291E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.666973361433467     
 Born           1   4.4560637339678306E-002
 Born           2   1.3076003973744370E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8353643288508463     
 Born           1   4.1608359627500813E-002
 Born           2   1.1669777443925412E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.666846042394413     
 Born           1   4.1608359627775544E-002
 Born           2   1.1669777443878228E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8350624624099208     
 Born           1   4.1608359627502568E-002
 Born           2   1.1669777443364368E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8357936615924739     
 Born           1   4.4560637339672089E-002
 Born           2   1.3076003974402031E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   105.90610630660588     
 Born           1   1.8296587457626159E-002
 Born           2   2.4067442980802293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.38055296757172     
 Born           1   4.4680760380774898E-002
 Born           2   1.3137408458304838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056700249268234     
 Born           1   4.1716567342284273E-002
 Born           2   1.1732079309982752E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8053692375544381     
 Born           1   4.1716567342620928E-002
 Born           2   1.1732079314026520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.607466542456127     
 Born           1   4.1716567342292322E-002
 Born           2   1.1732079310481271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8060969845314618     
 Born           1   4.4680760380758709E-002
 Born           2   1.3137408458519461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.607339182694700     
 Born           1   4.1716567342614405E-002
 Born           2   1.1732079314364970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.607466542449606     
 Born           1   4.1716567342600562E-002
 Born           2   1.1732079313900161E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.607592567521225     
 Born           1   4.4680760380753526E-002
 Born           2   1.3137408459103987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056700249269948     
 Born           1   4.1716567342308712E-002
 Born           2   1.1732079309611848E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.607466542452977     
 Born           1   4.1716567342613010E-002
 Born           2   1.1732079314429737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8053692375533856     
 Born           1   4.1716567342303119E-002
 Born           2   1.1732079310161652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8060969845315320     
 Born           1   4.4680760380751298E-002
 Born           2   1.3137408457622858E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1157.3608003703039     
 Born           1   1.8296587457626159E-002
 Born           2   2.4067442980802293E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.38055296757172     
 Born           1   4.4680760380774898E-002
 Born           2   1.3137408458304838E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8056700249268234     
 Born           1   4.1716567342284273E-002
 Born           2   1.1732079309982752E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8053692375544381     
 Born           1   4.1716567342620928E-002
 Born           2   1.1732079314026520E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.607466542456127     
 Born           1   4.1716567342292322E-002
 Born           2   1.1732079310481271E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8060969845314618     
 Born           1   4.4680760380758709E-002
 Born           2   1.3137408458519461E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.607339182694700     
 Born           1   4.1716567342614405E-002
 Born           2   1.1732079314364970E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.607466542449606     
 Born           1   4.1716567342600562E-002
 Born           2   1.1732079313900161E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.607592567521225     
 Born           1   4.4680760380753526E-002
 Born           2   1.3137408459103987E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8056700249269948     
 Born           1   4.1716567342308712E-002
 Born           2   1.1732079309611848E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.607466542452977     
 Born           1   4.1716567342613010E-002
 Born           2   1.1732079314429737E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8053692375533856     
 Born           1   4.1716567342303119E-002
 Born           2   1.1732079310161652E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8060969845315320     
 Born           1   4.4680760380751298E-002
 Born           2   1.3137408457622858E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   109.84828527187375     
 Born           1   1.8403945814443441E-002
 Born           2   2.4297396115794416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   111.69626279401933     
 Born           1   4.4860522870480243E-002
 Born           2   1.3228223964541254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7635749286205851     
 Born           1   4.1878664628193715E-002
 Born           2   1.1824043231053059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7632756729222514     
 Born           1   4.1878664628484372E-002
 Born           2   1.1824043232387464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.523289288832361     
 Born           1   4.1878664628186665E-002
 Born           2   1.1824043231156387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7639985239539069     
 Born           1   4.4860522870470702E-002
 Born           2   1.3228223966338097E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.523161049247863     
 Born           1   4.1878664628487175E-002
 Born           2   1.1824043232232959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.523289288825879     
 Born           1   4.1878664628505487E-002
 Born           2   1.1824043232521182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.523413481442235     
 Born           1   4.4860522870459697E-002
 Born           2   1.3228223965869703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7635749286207583     
 Born           1   4.1878664628178047E-002
 Born           2   1.1824043230593526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.523289288829243     
 Born           1   4.1878664628490846E-002
 Born           2   1.1824043233704981E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7632756729212149     
 Born           1   4.1878664628186374E-002
 Born           2   1.1824043229253570E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7639985239539699     
 Born           1   4.4860522870466310E-002
 Born           2   1.3228223966080366E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1151.5194472922090     
 Born           1   1.8403945814443441E-002
 Born           2   2.4297396115794416E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   111.69626279401933     
 Born           1   4.4860522870480243E-002
 Born           2   1.3228223964541254E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7635749286205851     
 Born           1   4.1878664628193715E-002
 Born           2   1.1824043231053059E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7632756729222514     
 Born           1   4.1878664628484372E-002
 Born           2   1.1824043232387464E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.523289288832361     
 Born           1   4.1878664628186665E-002
 Born           2   1.1824043231156387E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7639985239539069     
 Born           1   4.4860522870470702E-002
 Born           2   1.3228223966338097E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.523161049247863     
 Born           1   4.1878664628487175E-002
 Born           2   1.1824043232232959E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.523289288825879     
 Born           1   4.1878664628505487E-002
 Born           2   1.1824043232521182E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.523413481442235     
 Born           1   4.4860522870459697E-002
 Born           2   1.3228223965869703E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7635749286207583     
 Born           1   4.1878664628178047E-002
 Born           2   1.1824043230593526E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.523289288829243     
 Born           1   4.1878664628490846E-002
 Born           2   1.1824043233704981E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7632756729212149     
 Born           1   4.1878664628186374E-002
 Born           2   1.1824043229253570E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7639985239539699     
 Born           1   4.4860522870466310E-002
 Born           2   1.3228223966080366E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   115.68305061173082     
 Born           1   1.8548761997243694E-002
 Born           2   2.4607261054090481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.65012146626482     
 Born           1   4.5106833826919525E-002
 Born           2   1.3350815510582945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7149276252356929     
 Born           1   4.2101055234397146E-002
 Born           2   1.1947874938581830E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7096179632465320     
 Born           1   4.2101055234721366E-002
 Born           2   1.1947874939220076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.438226502615866     
 Born           1   4.2101055234414021E-002
 Born           2   1.1947874939247872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7232988906153448     
 Born           1   4.5106833826937712E-002
 Born           2   1.3350815510889091E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.415857139506389     
 Born           1   4.2101055234716439E-002
 Born           2   1.1947874938595718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.438226502605090     
 Born           1   4.2101055234715572E-002
 Born           2   1.1947874938889181E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.416108355326930     
 Born           1   4.5106833826920135E-002
 Born           2   1.3350815511756583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7149276252358652     
 Born           1   4.2101055234385468E-002
 Born           2   1.1947874937874574E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.438226502618575     
 Born           1   4.2101055234703082E-002
 Born           2   1.1947874938845881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7096179632455089     
 Born           1   4.2101055234395876E-002
 Born           2   1.1947874937421016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7232988906156113     
 Born           1   4.5106833826929073E-002
 Born           2   1.3350815511191882E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1144.0425148710347     
 Born           1   1.8548761997243694E-002
 Born           2   2.4607261054090481E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.65012146626482     
 Born           1   4.5106833826919525E-002
 Born           2   1.3350815510582945E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7149276252356929     
 Born           1   4.2101055234397146E-002
 Born           2   1.1947874938581830E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7096179632465320     
 Born           1   4.2101055234721366E-002
 Born           2   1.1947874939220076E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.438226502615866     
 Born           1   4.2101055234414021E-002
 Born           2   1.1947874939247872E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7232988906153448     
 Born           1   4.5106833826937712E-002
 Born           2   1.3350815510889091E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.415857139506389     
 Born           1   4.2101055234716439E-002
 Born           2   1.1947874938595718E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.438226502605090     
 Born           1   4.2101055234715572E-002
 Born           2   1.1947874938889181E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.416108355326930     
 Born           1   4.5106833826920135E-002
 Born           2   1.3350815511756583E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7149276252358652     
 Born           1   4.2101055234385468E-002
 Born           2   1.1947874937874574E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.438226502618575     
 Born           1   4.2101055234703082E-002
 Born           2   1.1947874938845881E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7096179632455089     
 Born           1   4.2101055234395876E-002
 Born           2   1.1947874937421016E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7232988906156113     
 Born           1   4.5106833826929073E-002
 Born           2   1.3350815511191882E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   123.74919334970613     
 Born           1   1.8733379757906236E-002
 Born           2   2.5002997063096124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.51400731642931     
 Born           1   4.5428841038638743E-002
 Born           2   1.3508344455581952E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7245788242904139     
 Born           1   4.2392213420826143E-002
 Born           2   1.2106530526023776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6454435906319365     
 Born           1   4.2392213421166669E-002
 Born           2   1.2106530526782879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.457593497849455     
 Born           1   4.2392213420823104E-002
 Born           2   1.2106530526018518E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7330146876679500     
 Born           1   4.5428841038615123E-002
 Born           2   1.3508344456821878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.287522216891757     
 Born           1   4.2392213421167772E-002
 Born           2   1.2106530526511934E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.457593497838632     
 Born           1   4.2392213421143715E-002
 Born           2   1.2106530527343329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.287771975256591     
 Born           1   4.5428841038607740E-002
 Born           2   1.3508344455592932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7245788242905808     
 Born           1   4.2392213420818052E-002
 Born           2   1.2106530525571110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.457593497852201     
 Born           1   4.2392213421174510E-002
 Born           2   1.2106530527599178E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6454435906309621     
 Born           1   4.2392213420838931E-002
 Born           2   1.2106530525228092E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7330146876682067     
 Born           1   4.5428841038607649E-002
 Born           2   1.3508344456565676E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1134.9871692000002     
 Born           1   1.8733379757906236E-002
 Born           2   2.5002997063096124E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.51400731642931     
 Born           1   4.5428841038638743E-002
 Born           2   1.3508344455581952E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7245788242904139     
 Born           1   4.2392213420826143E-002
 Born           2   1.2106530526023776E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6454435906319365     
 Born           1   4.2392213421166669E-002
 Born           2   1.2106530526782879E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.457593497849455     
 Born           1   4.2392213420823104E-002
 Born           2   1.2106530526018518E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7330146876679500     
 Born           1   4.5428841038615123E-002
 Born           2   1.3508344456821878E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.287522216891757     
 Born           1   4.2392213421167772E-002
 Born           2   1.2106530526511934E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.457593497838632     
 Born           1   4.2392213421143715E-002
 Born           2   1.2106530527343329E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.287771975256591     
 Born           1   4.5428841038607740E-002
 Born           2   1.3508344455592932E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7245788242905808     
 Born           1   4.2392213420818052E-002
 Born           2   1.2106530525571110E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.457593497852201     
 Born           1   4.2392213421174510E-002
 Born           2   1.2106530527599178E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6454435906309621     
 Born           1   4.2392213420838931E-002
 Born           2   1.2106530525228092E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7330146876682067     
 Born           1   4.5428841038607649E-002
 Born           2   1.3508344456565676E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   134.47548645384470     
 Born           1   1.8958698351599943E-002
 Born           2   2.5489505540779594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   135.64838786333033     
 Born           1   4.5838014766285226E-002
 Born           2   1.3704822755838253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7388559675255699     
 Born           1   4.2762757687908944E-002
 Born           2   1.2303773527491443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5719712237516008     
 Born           1   4.2762757688246146E-002
 Born           2   1.2303773529979530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.486229526490073     
 Born           1   4.2762757687907299E-002
 Born           2   1.2303773527835770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7473735741882548     
 Born           1   4.5838014766277718E-002
 Born           2   1.3704822757873780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.140593378127972     
 Born           1   4.2762757688246791E-002
 Born           2   1.2303773530933550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.486229526479176     
 Born           1   4.2762757688235196E-002
 Born           2   1.2303773530710602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.140841464697900     
 Born           1   4.5838014766281382E-002
 Born           2   1.3704822759377501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7388559675257369     
 Born           1   4.2762757687895891E-002
 Born           2   1.2303773526984611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.486229526492862     
 Born           1   4.2762757688225107E-002
 Born           2   1.2303773529471590E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5719712237506460     
 Born           1   4.2762757687920143E-002
 Born           2   1.2303773527071128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7473735741885177     
 Born           1   4.5838014766285434E-002
 Born           2   1.3704822756701763E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1124.3188675143631     
 Born           1   1.8958698351599943E-002
 Born           2   2.5489505540779594E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   135.64838786333033     
 Born           1   4.5838014766285226E-002
 Born           2   1.3704822755838253E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7388559675255699     
 Born           1   4.2762757687908944E-002
 Born           2   1.2303773527491443E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5719712237516008     
 Born           1   4.2762757688246146E-002
 Born           2   1.2303773529979530E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.486229526490073     
 Born           1   4.2762757687907299E-002
 Born           2   1.2303773527835770E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7473735741882548     
 Born           1   4.5838014766277718E-002
 Born           2   1.3704822757873780E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.140593378127972     
 Born           1   4.2762757688246791E-002
 Born           2   1.2303773530933550E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.486229526479176     
 Born           1   4.2762757688235196E-002
 Born           2   1.2303773530710602E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.140841464697900     
 Born           1   4.5838014766281382E-002
 Born           2   1.3704822759377501E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7388559675257369     
 Born           1   4.2762757687895891E-002
 Born           2   1.2303773526984611E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.486229526492862     
 Born           1   4.2762757688225107E-002
 Born           2   1.2303773529471590E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5719712237506460     
 Born           1   4.2762757687920143E-002
 Born           2   1.2303773527071128E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7473735741885177     
 Born           1   4.5838014766285434E-002
 Born           2   1.3704822756701763E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   148.38747358287679     
 Born           1   1.9221833828976818E-002
 Born           2   2.6067481522606303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   148.50875263342016     
 Born           1   4.6348226779838221E-002
 Born           2   1.3945172242325871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7591970079796768     
 Born           1   4.3225519210757735E-002
 Born           2   1.2544238387516714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4905376836452220     
 Born           1   4.3225519211094854E-002
 Born           2   1.2544238389989941E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.527013097742179     
 Born           1   4.3225519210754335E-002
 Born           2   1.2544238387442549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7678161063891009     
 Born           1   4.6348226779841115E-002
 Born           2   1.3945172243471022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.977743997339553     
 Born           1   4.3225519211080463E-002
 Born           2   1.2544238390348509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.527013097731205     
 Born           1   4.3225519211106539E-002
 Born           2   1.2544238390801646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.977990227322191     
 Born           1   4.6348226779838735E-002
 Born           2   1.3945172243693665E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7591970079798438     
 Born           1   4.3225519210767741E-002
 Born           2   1.2544238386434420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.527013097745041     
 Born           1   4.3225519211097262E-002
 Born           2   1.2544238392011699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4905376836443214     
 Born           1   4.3225519210769101E-002
 Born           2   1.2544238387224516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7678161063893771     
 Born           1   4.6348226779833572E-002
 Born           2   1.3945172243910126E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1111.8099307494278     
 Born           1   1.9221833828976818E-002
 Born           2   2.6067481522606303E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   148.50875263342016     
 Born           1   4.6348226779838221E-002
 Born           2   1.3945172242325871E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7591970079796768     
 Born           1   4.3225519210757735E-002
 Born           2   1.2544238387516714E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4905376836452220     
 Born           1   4.3225519211094854E-002
 Born           2   1.2544238389989941E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.527013097742179     
 Born           1   4.3225519210754335E-002
 Born           2   1.2544238387442549E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7678161063891009     
 Born           1   4.6348226779841115E-002
 Born           2   1.3945172243471022E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.977743997339553     
 Born           1   4.3225519211080463E-002
 Born           2   1.2544238390348509E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.527013097731205     
 Born           1   4.3225519211106539E-002
 Born           2   1.2544238390801646E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.977990227322191     
 Born           1   4.6348226779838735E-002
 Born           2   1.3945172243693665E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7591970079798438     
 Born           1   4.3225519210767741E-002
 Born           2   1.2544238386434420E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.527013097745041     
 Born           1   4.3225519211097262E-002
 Born           2   1.2544238392011699E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4905376836443214     
 Born           1   4.3225519210769101E-002
 Born           2   1.2544238387224516E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7678161063893771     
 Born           1   4.6348226779833572E-002
 Born           2   1.3945172243910126E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   166.09382170514803     
 Born           1   1.9511939735974024E-002
 Born           2   2.6727512969214906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   164.63422283723119     
 Born           1   4.6975795426980722E-002
 Born           2   1.4235279749040921E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7872468581461609     
 Born           1   4.3795577715277846E-002
 Born           2   1.2833491918379635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4025264883215955     
 Born           1   4.3795577715614327E-002
 Born           2   1.2833491920741740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.583237101023359     
 Born           1   4.3795577715282891E-002
 Born           2   1.2833491918817549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7959902612560965     
 Born           1   4.6975795426986253E-002
 Born           2   1.4235279749441081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.801740839532302     
 Born           1   4.3795577715598652E-002
 Born           2   1.2833491920286456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.583237101012273     
 Born           1   4.3795577715605209E-002
 Born           2   1.2833491920631642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.801985058355521     
 Born           1   4.6975795426978433E-002
 Born           2   1.4235279749590676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7872468581463306     
 Born           1   4.3795577715265925E-002
 Born           2   1.2833491920438188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.583237101026260     
 Born           1   4.3795577715625138E-002
 Born           2   1.2833491922449965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4025264883207340     
 Born           1   4.3795577715285389E-002
 Born           2   1.2833491918952646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7959902612563718     
 Born           1   4.6975795426982311E-002
 Born           2   1.4235279748518550E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8791998621596     
 Born           1   1.9511939735974024E-002
 Born           2   2.6727512969214906E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   164.63422283723119     
 Born           1   4.6975795426980722E-002
 Born           2   1.4235279749040921E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7872468581461609     
 Born           1   4.3795577715277846E-002
 Born           2   1.2833491918379635E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4025264883215955     
 Born           1   4.3795577715614327E-002
 Born           2   1.2833491920741740E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.583237101023359     
 Born           1   4.3795577715282891E-002
 Born           2   1.2833491918817549E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7959902612560965     
 Born           1   4.6975795426986253E-002
 Born           2   1.4235279749441081E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.801740839532302     
 Born           1   4.3795577715598652E-002
 Born           2   1.2833491920286456E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.583237101012273     
 Born           1   4.3795577715605209E-002
 Born           2   1.2833491920631642E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.801985058355521     
 Born           1   4.6975795426978433E-002
 Born           2   1.4235279749590676E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7872468581463306     
 Born           1   4.3795577715265925E-002
 Born           2   1.2833491920438188E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.583237101026260     
 Born           1   4.3795577715625138E-002
 Born           2   1.2833491922449965E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4025264883207340     
 Born           1   4.3795577715285389E-002
 Born           2   1.2833491918952646E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7959902612563718     
 Born           1   4.6975795426982311E-002
 Born           2   1.4235279748518550E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   188.22092149100126     
 Born           1   1.9803149703591757E-002
 Born           2   2.7439659175002142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   184.59061997221244     
 Born           1   4.7739439029720797E-002
 Born           2   1.4582028868254191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8248309930957074     
 Born           1   4.4490211265022700E-002
 Born           2   1.3178074968746514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3092688085395610     
 Born           1   4.4490211265360041E-002
 Born           2   1.3178074972800777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.658556003677933     
 Born           1   4.4490211265008434E-002
 Born           2   1.3178074968210076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8337250311430315     
 Born           1   4.7739439029705982E-002
 Born           2   1.4582028867784225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.615246016155725     
 Born           1   4.4490211265359896E-002
 Born           2   1.3178074972572027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.658556003666719     
 Born           1   4.4490211265359854E-002
 Born           2   1.3178074971774073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.615488096618144     
 Born           1   4.7739439029718632E-002
 Born           2   1.4582028865654141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8248309930958753     
 Born           1   4.4490211265025149E-002
 Born           2   1.3178074968309687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.658556003680925     
 Born           1   4.4490211265337268E-002
 Born           2   1.3178074971741683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3092688085387403     
 Born           1   4.4490211265026225E-002
 Born           2   1.3178074967978997E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8337250311433015     
 Born           1   4.7739439029726154E-002
 Born           2   1.4582028866389835E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.3554157649853     
 Born           1   1.9803149703591757E-002
 Born           2   2.7439659175002142E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   184.59061997221244     
 Born           1   4.7739439029720797E-002
 Born           2   1.4582028868254191E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8248309930957074     
 Born           1   4.4490211265022700E-002
 Born           2   1.3178074968746514E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3092688085395610     
 Born           1   4.4490211265360041E-002
 Born           2   1.3178074972800777E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.658556003677933     
 Born           1   4.4490211265008434E-002
 Born           2   1.3178074968210076E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8337250311430315     
 Born           1   4.7739439029705982E-002
 Born           2   1.4582028867784225E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.615246016155725     
 Born           1   4.4490211265359896E-002
 Born           2   1.3178074972572027E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.658556003666719     
 Born           1   4.4490211265359854E-002
 Born           2   1.3178074971774073E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.615488096618144     
 Born           1   4.7739439029718632E-002
 Born           2   1.4582028865654141E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8248309930958753     
 Born           1   4.4490211265025149E-002
 Born           2   1.3178074968309687E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.658556003680925     
 Born           1   4.4490211265337268E-002
 Born           2   1.3178074971741683E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3092688085387403     
 Born           1   4.4490211265026225E-002
 Born           2   1.3178074967978997E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8337250311433015     
 Born           1   4.7739439029726154E-002
 Born           2   1.4582028866389835E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   215.23893413715817     
 Born           1   2.0043880338737725E-002
 Born           2   2.8136817574769712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   208.81743848729218     
 Born           1   4.8660032715177298E-002
 Born           2   1.4993272412446560E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8739054269974158     
 Born           1   4.5328662791753564E-002
 Born           2   1.3585490786972219E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2119020301446550     
 Born           1   4.5328662792088373E-002
 Born           2   1.3585490790984646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.756885757892380     
 Born           1   4.5328662791745342E-002
 Born           2   1.3585490787193413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8829803541711732     
 Born           1   4.8660032715162727E-002
 Born           2   1.4993272411650905E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.420534185695161     
 Born           1   4.5328662792100009E-002
 Born           2   1.3585490790639937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.756885757881006     
 Born           1   4.5328662792096165E-002
 Born           2   1.3585490790169279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.420774019364227     
 Born           1   4.8660032715168666E-002
 Born           2   1.4993272412240711E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8739054269975757     
 Born           1   4.5328662791755042E-002
 Born           2   1.3585490785787064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.756885757895450     
 Born           1   4.5328662792088907E-002
 Born           2   1.3585490791240558E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2119020301438770     
 Born           1   4.5328662791748013E-002
 Born           2   1.3585490786811083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8829803541714503     
 Born           1   4.8660032715170103E-002
 Born           2   1.4993272413843452E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1054.1815140843121     
 Born           1   2.0043880338737725E-002
 Born           2   2.8136817574769712E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   208.81743848729218     
 Born           1   4.8660032715177298E-002
 Born           2   1.4993272412446560E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8739054269974158     
 Born           1   4.5328662791753564E-002
 Born           2   1.3585490786972219E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2119020301446550     
 Born           1   4.5328662792088373E-002
 Born           2   1.3585490790984646E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.756885757892380     
 Born           1   4.5328662791745342E-002
 Born           2   1.3585490787193413E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8829803541711732     
 Born           1   4.8660032715162727E-002
 Born           2   1.4993272411650905E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.420534185695161     
 Born           1   4.5328662792100009E-002
 Born           2   1.3585490790639937E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.756885757881006     
 Born           1   4.5328662792096165E-002
 Born           2   1.3585490790169279E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.420774019364227     
 Born           1   4.8660032715168666E-002
 Born           2   1.4993272412240711E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8739054269975757     
 Born           1   4.5328662791755042E-002
 Born           2   1.3585490785787064E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.756885757895450     
 Born           1   4.5328662792088907E-002
 Born           2   1.3585490791240558E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2119020301438770     
 Born           1   4.5328662791748013E-002
 Born           2   1.3585490786811083E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8829803541714503     
 Born           1   4.8660032715170103E-002
 Born           2   1.4993272413843452E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   247.10342945194230     
 Born           1   2.0144111690795184E-002
 Born           2   2.8693189777828050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   237.31092049805338     
 Born           1   4.9759985344736676E-002
 Born           2   1.5477681397032720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9364647345906336     
 Born           1   4.6331553755048077E-002
 Born           2   1.4064079763346710E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1450719180182842     
 Born           1   4.6331553755426358E-002
 Born           2   1.4064079767626229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.882219724973858     
 Born           1   4.6331553755058819E-002
 Born           2   1.4064079763906058E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9457550170423392     
 Born           1   4.9759985344734567E-002
 Born           2   1.5477681396309714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.293169736102172     
 Born           1   4.6331553755419058E-002
 Born           2   1.4064079767479198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.882219724962289     
 Born           1   4.6331553755421126E-002
 Born           2   1.4064079767129459E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.286529616448929     
 Born           1   4.9759985344734671E-002
 Born           2   1.5477681395940245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9364647345907997     
 Born           1   4.6331553755057896E-002
 Born           2   1.4064079765837789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.882219724977039     
 Born           1   4.6331553755420946E-002
 Born           2   1.4064079767714426E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1450719180092142     
 Born           1   4.6331553755061074E-002
 Born           2   1.4064079763500097E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9457550170426181     
 Born           1   4.9759985344738696E-002
 Born           2   1.5477681395908481E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1021.2001930783396     
 Born           1   2.0144111690795184E-002
 Born           2   2.8693189777828050E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   237.31092049805338     
 Born           1   4.9759985344736676E-002
 Born           2   1.5477681397032720E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9364647345906336     
 Born           1   4.6331553755048077E-002
 Born           2   1.4064079763346710E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1450719180182842     
 Born           1   4.6331553755426358E-002
 Born           2   1.4064079767626229E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.882219724973858     
 Born           1   4.6331553755058819E-002
 Born           2   1.4064079763906058E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9457550170423392     
 Born           1   4.9759985344734567E-002
 Born           2   1.5477681396309714E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.293169736102172     
 Born           1   4.6331553755419058E-002
 Born           2   1.4064079767479198E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.882219724962289     
 Born           1   4.6331553755421126E-002
 Born           2   1.4064079767129459E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.286529616448929     
 Born           1   4.9759985344734671E-002
 Born           2   1.5477681395940245E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9364647345907997     
 Born           1   4.6331553755057896E-002
 Born           2   1.4064079765837789E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.882219724977039     
 Born           1   4.6331553755420946E-002
 Born           2   1.4064079767714426E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1450719180092142     
 Born           1   4.6331553755061074E-002
 Born           2   1.4064079763500097E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9457550170426181     
 Born           1   4.9759985344738696E-002
 Born           2   1.5477681395908481E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   282.69169759368805     
 Born           1   1.9969517015515786E-002
 Born           2   2.8909616688652886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   269.12396821074367     
 Born           1   5.1061927904270166E-002
 Born           2   1.6044359856534943E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0143782058171773     
 Born           1   4.7519659753447047E-002
 Born           2   1.4622676080569408E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2126362228298335     
 Born           1   4.7519659753843486E-002
 Born           2   1.4622676083637262E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.038300734677650     
 Born           1   4.7519659753451390E-002
 Born           2   1.4622676081197199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0239225597414592     
 Born           1   5.1061927904256059E-002
 Born           2   1.6044359858934364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.428428514317144     
 Born           1   4.7519659753837040E-002
 Born           2   1.4622676084241195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.038300734665834     
 Born           1   4.7519659753859300E-002
 Born           2   1.4622676083728134E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.421572825324848     
 Born           1   5.1061927904264649E-002
 Born           2   1.6044359859141384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0143782058173505     
 Born           1   4.7519659753457462E-002
 Born           2   1.4622676081339975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.038300734680982     
 Born           1   4.7519659753836416E-002
 Born           2   1.4622676084472165E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2126362228204179     
 Born           1   4.7519659753444410E-002
 Born           2   1.4622676079673779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0239225597417398     
 Born           1   5.1061927904262387E-002
 Born           2   1.6044359857146482E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   975.43747233637191     
 Born           1   1.9969517015515786E-002
 Born           2   2.8909616688652886E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   269.12396821074367     
 Born           1   5.1061927904270166E-002
 Born           2   1.6044359856534943E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0143782058171773     
 Born           1   4.7519659753447047E-002
 Born           2   1.4622676080569408E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2126362228298335     
 Born           1   4.7519659753843486E-002
 Born           2   1.4622676083637262E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.038300734677650     
 Born           1   4.7519659753451390E-002
 Born           2   1.4622676081197199E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0239225597414592     
 Born           1   5.1061927904256059E-002
 Born           2   1.6044359858934364E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.428428514317144     
 Born           1   4.7519659753837040E-002
 Born           2   1.4622676084241195E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.038300734665834     
 Born           1   4.7519659753859300E-002
 Born           2   1.4622676083728134E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.421572825324848     
 Born           1   5.1061927904264649E-002
 Born           2   1.6044359859141384E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0143782058173505     
 Born           1   4.7519659753457462E-002
 Born           2   1.4622676081339975E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.038300734680982     
 Born           1   4.7519659753836416E-002
 Born           2   1.4622676084472165E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2126362228204179     
 Born           1   4.7519659753444410E-002
 Born           2   1.4622676079673779E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0239225597417398     
 Born           1   5.1061927904262387E-002
 Born           2   1.6044359857146482E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   319.28683343055258     
 Born           1   1.9363161966129472E-002
 Born           2   2.8536687531649084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   301.89771926093300     
 Born           1   5.2586217667741832E-002
 Born           2   1.6702043765444039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1091078003058570     
 Born           1   4.8911590713376654E-002
 Born           2   1.5269873444011275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2947793522156736     
 Born           1   4.8911590713778354E-002
 Born           2   1.5269873449798445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.228056518754286     
 Born           1   4.8911590713393280E-002
 Born           2   1.5269873442907709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1189487546065342     
 Born           1   5.2586217667718600E-002
 Born           2   1.6702043766030072E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.592864929041589     
 Born           1   4.8911590713782101E-002
 Born           2   1.5269873449747651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.228056518742195     
 Born           1   4.8911590713774794E-002
 Born           2   1.5269873449694102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.585758909812053     
 Born           1   5.2586217667725504E-002
 Born           2   1.6702043766211503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1091078003060266     
 Born           1   4.8911590713374822E-002
 Born           2   1.5269873444562204E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.228056518757747     
 Born           1   4.8911590713781955E-002
 Born           2   1.5269873446800385E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2947793522058673     
 Born           1   4.8911590713377681E-002
 Born           2   1.5269873444231631E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1189487546068104     
 Born           1   5.2586217667700622E-002
 Born           2   1.6702043766903349E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   913.59008161369843     
 Born           1   1.9363161966129472E-002
 Born           2   2.8536687531649084E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   301.89771926093300     
 Born           1   5.2586217667741832E-002
 Born           2   1.6702043765444039E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1091078003058570     
 Born           1   4.8911590713376654E-002
 Born           2   1.5269873444011275E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2947793522156736     
 Born           1   4.8911590713778354E-002
 Born           2   1.5269873449798445E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.228056518754286     
 Born           1   4.8911590713393280E-002
 Born           2   1.5269873442907709E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1189487546065342     
 Born           1   5.2586217667718600E-002
 Born           2   1.6702043766030072E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.592864929041589     
 Born           1   4.8911590713782101E-002
 Born           2   1.5269873449747651E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.228056518742195     
 Born           1   4.8911590713774794E-002
 Born           2   1.5269873449694102E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.585758909812053     
 Born           1   5.2586217667725504E-002
 Born           2   1.6702043766211503E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1091078003060266     
 Born           1   4.8911590713374822E-002
 Born           2   1.5269873444562204E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.228056518757747     
 Born           1   4.8911590713781955E-002
 Born           2   1.5269873446800385E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2947793522058673     
 Born           1   4.8911590713377681E-002
 Born           2   1.5269873444231631E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1189487546068104     
 Born           1   5.2586217667700622E-002
 Born           2   1.6702043766903349E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   352.78741090464274     
 Born           1   1.8214751082140723E-002
 Born           2   2.7370904873520908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   332.08878929041447     
 Born           1   5.4346517164662503E-002
 Born           2   1.7457604279229712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2212419051870667     
 Born           1   5.0519693147660881E-002
 Born           2   1.6012632144652296E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3920116800805040     
 Born           1   5.0519693148094666E-002
 Born           2   1.6012632149048055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.452666384970888     
 Born           1   5.0519693147663830E-002
 Born           2   1.6012632144588325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2314245225413822     
 Born           1   5.4346517164676110E-002
 Born           2   1.7457604278919804E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.787501190218292     
 Born           1   5.0519693148095637E-002
 Born           2   1.6012632148874043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.452666384958459     
 Born           1   5.0519693148089531E-002
 Born           2   1.6012632148761365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.780107806440594     
 Born           1   5.4346517164669102E-002
 Born           2   1.7457604280167422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2212419051872381     
 Born           1   5.0519693147643430E-002
 Born           2   1.6012632143463484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.452666384974515     
 Born           1   5.0519693148110313E-002
 Born           2   1.6012632148266042E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3920116800702438     
 Born           1   5.0519693147657495E-002
 Born           2   1.6012632144743680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2314245225416700     
 Born           1   5.4346517164660241E-002
 Born           2   1.7457604280757591E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   835.93920310863064     
 Born           1   1.8214751082140723E-002
 Born           2   2.7370904873520908E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   332.08878929041447     
 Born           1   5.4346517164662503E-002
 Born           2   1.7457604279229712E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2212419051870667     
 Born           1   5.0519693147660881E-002
 Born           2   1.6012632144652296E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3920116800805040     
 Born           1   5.0519693148094666E-002
 Born           2   1.6012632149048055E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.452666384970888     
 Born           1   5.0519693147663830E-002
 Born           2   1.6012632144588325E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2314245225413822     
 Born           1   5.4346517164676110E-002
 Born           2   1.7457604278919804E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.787501190218292     
 Born           1   5.0519693148095637E-002
 Born           2   1.6012632148874043E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.452666384958459     
 Born           1   5.0519693148089531E-002
 Born           2   1.6012632148761365E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.780107806440594     
 Born           1   5.4346517164669102E-002
 Born           2   1.7457604280167422E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2212419051872381     
 Born           1   5.0519693147643430E-002
 Born           2   1.6012632143463484E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.452666384974515     
 Born           1   5.0519693148110313E-002
 Born           2   1.6012632148266042E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3920116800702438     
 Born           1   5.0519693147657495E-002
 Born           2   1.6012632144743680E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2314245225416700     
 Born           1   5.4346517164660241E-002
 Born           2   1.7457604280757591E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   379.17074512531690     
 Born           1   1.6551198757103619E-002
 Born           2   2.5395900607377408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   356.17439937536852     
 Born           1   5.6342475369745390E-002
 Born           2   1.8313471908209432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3497650836638204     
 Born           1   5.2343281045049060E-002
 Born           2   1.6853856581750164E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5034535174576718     
 Born           1   5.2343281045516908E-002
 Born           2   1.6853856587755551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.710099321849055     
 Born           1   5.2343281045045466E-002
 Born           2   1.6853856581733212E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3603342891822248     
 Born           1   5.6342475369743752E-002
 Born           2   1.8313471907252101E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.010578434127218     
 Born           1   5.2343281045521689E-002
 Born           2   1.6853856587120125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.710099321836267     
 Born           1   5.2343281045522112E-002
 Born           2   1.6853856587447052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.002860329788550     
 Born           1   5.6342475369764777E-002
 Born           2   1.8313471906552259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3497650836639927     
 Born           1   5.2343281045047846E-002
 Born           2   1.6853856581302629E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.710099321852871     
 Born           1   5.2343281045511759E-002
 Born           2   1.6853856587726449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5034535174469221     
 Born           1   5.2343281045054618E-002
 Born           2   1.6853856582282328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3603342891825099     
 Born           1   5.6342475369742531E-002
 Born           2   1.8313471907058929E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   748.80338318880354     
 Born           1   1.6551198757103619E-002
 Born           2   2.5395900607377408E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   356.17439937536852     
 Born           1   5.6342475369745390E-002
 Born           2   1.8313471908209432E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3497650836638204     
 Born           1   5.2343281045049060E-002
 Born           2   1.6853856581750164E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5034535174576718     
 Born           1   5.2343281045516908E-002
 Born           2   1.6853856587755551E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.710099321849055     
 Born           1   5.2343281045045466E-002
 Born           2   1.6853856581733212E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3603342891822248     
 Born           1   5.6342475369743752E-002
 Born           2   1.8313471907252101E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.010578434127218     
 Born           1   5.2343281045521689E-002
 Born           2   1.6853856587120125E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.710099321836267     
 Born           1   5.2343281045522112E-002
 Born           2   1.6853856587447052E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.002860329788550     
 Born           1   5.6342475369764777E-002
 Born           2   1.8313471906552259E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3497650836639927     
 Born           1   5.2343281045047846E-002
 Born           2   1.6853856581302629E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.710099321852871     
 Born           1   5.2343281045511759E-002
 Born           2   1.6853856587726449E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5034535174469221     
 Born           1   5.2343281045054618E-002
 Born           2   1.6853856582282328E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3603342891825099     
 Born           1   5.6342475369742531E-002
 Born           2   1.8313471907058929E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   396.62697079406058     
 Born           1   1.4559659905368854E-002
 Born           2   2.2839055262454429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   372.55888756877494     
 Born           1   5.8548572030232289E-002
 Born           2   1.9263572511878972E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4910031093603218     
 Born           1   5.4358338359734498E-002
 Born           2   1.7788539174755984E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6259206563948725     
 Born           1   5.4358338360220838E-002
 Born           2   1.7788539178248308E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.993001945663535     
 Born           1   5.4358338359728767E-002
 Born           2   1.7788539174403421E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5019988975342971     
 Born           1   5.8548572030220090E-002
 Born           2   1.9263572512657530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.255726927844385     
 Born           1   5.4358338360217806E-002
 Born           2   1.7788539178877159E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.993001945650349     
 Born           1   5.4358338360215634E-002
 Born           2   1.7788539177954007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.247650022567582     
 Born           1   5.8548572030225392E-002
 Born           2   1.9263572513025922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4910031093604870     
 Born           1   5.4358338359740736E-002
 Born           2   1.7788539172770265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.993001945667562     
 Born           1   5.4358338360216994E-002
 Born           2   1.7788539178369137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6259206563835633     
 Born           1   5.4358338359738044E-002
 Born           2   1.7788539174513142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5019988975345973     
 Born           1   5.8548572030232227E-002
 Born           2   1.9263572511656564E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   663.46945254096102     
 Born           1   1.4559659905368854E-002
 Born           2   2.2839055262454429E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   372.55888756877494     
 Born           1   5.8548572030232289E-002
 Born           2   1.9263572511878972E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4910031093603218     
 Born           1   5.4358338359734498E-002
 Born           2   1.7788539174755984E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6259206563948725     
 Born           1   5.4358338360220838E-002
 Born           2   1.7788539178248308E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.993001945663535     
 Born           1   5.4358338359728767E-002
 Born           2   1.7788539174403421E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5019988975342971     
 Born           1   5.8548572030220090E-002
 Born           2   1.9263572512657530E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.255726927844385     
 Born           1   5.4358338360217806E-002
 Born           2   1.7788539178877159E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.993001945650349     
 Born           1   5.4358338360215634E-002
 Born           2   1.7788539177954007E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.247650022567582     
 Born           1   5.8548572030225392E-002
 Born           2   1.9263572513025922E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4910031093604870     
 Born           1   5.4358338359740736E-002
 Born           2   1.7788539172770265E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.993001945667562     
 Born           1   5.4358338360216994E-002
 Born           2   1.7788539178369137E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6259206563835633     
 Born           1   5.4358338359738044E-002
 Born           2   1.7788539174513142E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5019988975345973     
 Born           1   5.8548572030232227E-002
 Born           2   1.9263572511656564E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.10585732796409     
 Born           1   1.2498395843455136E-002
 Born           2   2.0059630656792775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   382.00366776889723     
 Born           1   6.0899092470709244E-002
 Born           2   2.0287634599103056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6372941981121825     
 Born           1   5.6503681367912006E-002
 Born           2   1.8798307497642155E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7527725276898769     
 Born           1   5.6503681368440903E-002
 Born           2   1.8798307504025498E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.286038105614297     
 Born           1   5.6503681367913360E-002
 Born           2   1.8798307498661161E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6487439813154534     
 Born           1   6.0899092470706524E-002
 Born           2   2.0287634601381290E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.509661142768948     
 Born           1   5.6503681368437746E-002
 Born           2   1.8798307503425089E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.286038105600715     
 Born           1   5.6503681368428572E-002
 Born           2   1.8798307503653931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.501200485331054     
 Born           1   6.0899092470702819E-002
 Born           2   2.0287634601540657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6372941981123610     
 Born           1   5.6503681367941379E-002
 Born           2   1.8798307499265422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.286038105618562     
 Born           1   5.6503681368438176E-002
 Born           2   1.8798307503569973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7527725276779877     
 Born           1   5.6503681367914282E-002
 Born           2   1.8798307498721047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6487439813157607     
 Born           1   6.0899092470690926E-002
 Born           2   2.0287634601115316E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   588.68059809847534     
 Born           1   1.2498395843455136E-002
 Born           2   2.0059630656792775E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   382.00366776889723     
 Born           1   6.0899092470709244E-002
 Born           2   2.0287634599103056E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6372941981121825     
 Born           1   5.6503681367912006E-002
 Born           2   1.8798307497642155E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7527725276898769     
 Born           1   5.6503681368440903E-002
 Born           2   1.8798307504025498E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.286038105614297     
 Born           1   5.6503681367913360E-002
 Born           2   1.8798307498661161E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6487439813154534     
 Born           1   6.0899092470706524E-002
 Born           2   2.0287634601381290E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.509661142768948     
 Born           1   5.6503681368437746E-002
 Born           2   1.8798307503425089E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.286038105600715     
 Born           1   5.6503681368428572E-002
 Born           2   1.8798307503653931E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.501200485331054     
 Born           1   6.0899092470702819E-002
 Born           2   2.0287634601540657E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6372941981123610     
 Born           1   5.6503681367941379E-002
 Born           2   1.8798307499265422E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.286038105618562     
 Born           1   5.6503681368438176E-002
 Born           2   1.8798307503569973E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7527725276779877     
 Born           1   5.6503681367914282E-002
 Born           2   1.8798307498721047E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6487439813157607     
 Born           1   6.0899092470690926E-002
 Born           2   2.0287634601115316E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   409.99517614929567     
 Born           1   1.0579203707077533E-002
 Born           2   1.7375678734573542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.42140589643003     
 Born           1   6.3272021884046417E-002
 Born           2   2.1344686862862281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7757327203736502     
 Born           1   5.8666182978789144E-002
 Born           2   1.9845107383663829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8728230868393174     
 Born           1   5.8666182979354962E-002
 Born           2   1.9845107389176344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.563373240505117     
 Born           1   5.8666182978787659E-002
 Born           2   1.9845107384346920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7876406091512109     
 Born           1   6.3272021884022409E-002
 Born           2   2.1344686864587485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.750000104072248     
 Born           1   5.8666182979357266E-002
 Born           2   1.9845107390374143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.563373240491142     
 Born           1   5.8666182979348162E-002
 Born           2   1.9845107389625336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.741148217332222     
 Born           1   6.3272021884035995E-002
 Born           2   2.1344686864242866E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7757327203738376     
 Born           1   5.8666182978798893E-002
 Born           2   1.9845107383917478E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.563373240509609     
 Born           1   5.8666182979358293E-002
 Born           2   1.9845107390199465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8728230868268474     
 Born           1   5.8666182978799233E-002
 Born           2   1.9845107383720503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7876406091515280     
 Born           1   6.3272021884037646E-002
 Born           2   2.1344686864306826E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   531.78010520840508     
 Born           1   1.0579203707077533E-002
 Born           2   1.7375678734573542E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.42140589643003     
 Born           1   6.3272021884046417E-002
 Born           2   2.1344686862862281E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7757327203736502     
 Born           1   5.8666182978789144E-002
 Born           2   1.9845107383663829E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8728230868393174     
 Born           1   5.8666182979354962E-002
 Born           2   1.9845107389176344E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.563373240505117     
 Born           1   5.8666182978787659E-002
 Born           2   1.9845107384346920E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7876406091512109     
 Born           1   6.3272021884022409E-002
 Born           2   2.1344686864587485E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.750000104072248     
 Born           1   5.8666182979357266E-002
 Born           2   1.9845107390374143E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.563373240491142     
 Born           1   5.8666182979348162E-002
 Born           2   1.9845107389625336E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.741148217332222     
 Born           1   6.3272021884035995E-002
 Born           2   2.1344686864242866E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7757327203738376     
 Born           1   5.8666182978798893E-002
 Born           2   1.9845107383917478E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.563373240509609     
 Born           1   5.8666182979358293E-002
 Born           2   1.9845107390199465E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8728230868268474     
 Born           1   5.8666182978799233E-002
 Born           2   1.9845107383720503E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7876406091515280     
 Born           1   6.3272021884037646E-002
 Born           2   2.1344686864306826E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.45545969823837     
 Born           1   8.9164593975443393E-003
 Born           2   1.4976035401441878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.42919728493257     
 Born           1   6.5480207059454038E-002
 Born           2   2.2368592839072429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8878554465779009     
 Born           1   6.0672791708453674E-002
 Born           2   2.0866680208682581E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9700685528577040     
 Born           1   6.0672791709039969E-002
 Born           2   2.0866680216341936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.788045175379892     
 Born           1   6.0672791708456249E-002
 Born           2   2.0866680208869582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9001898357311209     
 Born           1   6.5480207059449236E-002
 Born           2   2.2368592839481477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.944721886526862     
 Born           1   6.0672791709037117E-002
 Born           2   2.0866680216387388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.788045175365628     
 Born           1   6.0672791709040094E-002
 Born           2   2.0866680215702248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.935498643796640     
 Born           1   6.5480207059439924E-002
 Born           2   2.2368592839384433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8878554465780883     
 Born           1   6.0672791708459219E-002
 Born           2   2.0866680209060749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.788045175384623     
 Born           1   6.0672791709042578E-002
 Born           2   2.0866680215323813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9700685528446957     
 Born           1   6.0672791708462522E-002
 Born           2   2.0866680208831898E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9001898357314309     
 Born           1   6.5480207059443921E-002
 Born           2   2.2368592838968145E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   490.29998342587345     
 Born           1   8.9164593975443393E-003
 Born           2   1.4976035401441878E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.42919728493257     
 Born           1   6.5480207059454038E-002
 Born           2   2.2368592839072429E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.8878554465779009     
 Born           1   6.0672791708453674E-002
 Born           2   2.0866680208682581E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9700685528577040     
 Born           1   6.0672791709039969E-002
 Born           2   2.0866680216341936E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.788045175379892     
 Born           1   6.0672791708456249E-002
 Born           2   2.0866680208869582E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.9001898357311209     
 Born           1   6.5480207059449236E-002
 Born           2   2.2368592839481477E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.944721886526862     
 Born           1   6.0672791709037117E-002
 Born           2   2.0866680216387388E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.788045175365628     
 Born           1   6.0672791709040094E-002
 Born           2   2.0866680215702248E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.935498643796640     
 Born           1   6.5480207059439924E-002
 Born           2   2.2368592839384433E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.8878554465780883     
 Born           1   6.0672791708459219E-002
 Born           2   2.0866680209060749E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.788045175384623     
 Born           1   6.0672791709042578E-002
 Born           2   2.0866680215323813E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9700685528446957     
 Born           1   6.0672791708462522E-002
 Born           2   2.0866680208831898E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.9001898357314309     
 Born           1   6.5480207059443921E-002
 Born           2   2.2368592838968145E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.60721173435041     
 Born           1   7.5422062926341479E-003
 Born           2   1.2930707397489522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.73741722832676     
 Born           1   6.7284571655714998E-002
 Born           2   2.3271049148332044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9516497058136162     
 Born           1   6.2302988369280277E-002
 Born           2   2.1778992552916885E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0254276756566014     
 Born           1   6.2302988369895028E-002
 Born           2   2.1778992558724826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.915982932702981     
 Born           1   6.2302988369287764E-002
 Born           2   2.1778992553498565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9643333541710248     
 Born           1   6.7284571655714873E-002
 Born           2   2.3271049147717164E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.055644789405124     
 Born           1   6.2302988369901523E-002
 Born           2   2.1778992559133161E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.915982932688561     
 Born           1   6.2302988369890767E-002
 Born           2   2.1778992558315911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.046105675220048     
 Born           1   6.7284571655722047E-002
 Born           2   2.3271049147228568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9516497058137965     
 Born           1   6.2302988369286029E-002
 Born           2   2.1778992553418014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.915982932707891     
 Born           1   6.2302988369907053E-002
 Born           2   2.1778992558568424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0254276756431695     
 Born           1   6.2302988369279236E-002
 Born           2   2.1778992553496697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9643333541713472     
 Born           1   6.7284571655716177E-002
 Born           2   2.3271049148358873E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   463.07376410127182     
 Born           1   7.5422062926341479E-003
 Born           2   1.2930707397489522E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.73741722832676     
 Born           1   6.7284571655714998E-002
 Born           2   2.3271049148332044E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.9516497058136162     
 Born           1   6.2302988369280277E-002
 Born           2   2.1778992552916885E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   6.0254276756566014     
 Born           1   6.2302988369895028E-002
 Born           2   2.1778992558724826E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.915982932702981     
 Born           1   6.2302988369287764E-002
 Born           2   2.1778992553498565E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.9643333541710248     
 Born           1   6.7284571655714873E-002
 Born           2   2.3271049147717164E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   12.055644789405124     
 Born           1   6.2302988369901523E-002
 Born           2   2.1778992559133161E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.915982932688561     
 Born           1   6.2302988369890767E-002
 Born           2   2.1778992558315911E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   12.046105675220048     
 Born           1   6.7284571655722047E-002
 Born           2   2.3271049147228568E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.9516497058137965     
 Born           1   6.2302988369286029E-002
 Born           2   2.1778992553418014E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.915982932707891     
 Born           1   6.2302988369907053E-002
 Born           2   2.1778992558568424E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   6.0254276756431695     
 Born           1   6.2302988369279236E-002
 Born           2   2.1778992553496697E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.9643333541713472     
 Born           1   6.7284571655716177E-002
 Born           2   2.3271049148358873E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.56939238432562     
 Born           1   6.4413431056131619E-003
 Born           2   1.1237302297555836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.35407034402408     
 Born           1   6.8443436217966475E-002
 Born           2   2.3957788558083909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9469483969823678     
 Born           1   6.3334563586235765E-002
 Born           2   2.2491205238256689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0214177886895621     
 Born           1   6.3334563586874351E-002
 Born           2   2.2491205244947517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.906806122587817     
 Born           1   6.3334563586240206E-002
 Born           2   2.2491205238755281E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9598578749891873     
 Born           1   6.8443436217975703E-002
 Born           2   2.3957788558472490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.047782948829077     
 Born           1   6.3334563586874795E-002
 Born           2   2.2491205244571250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.906806122573389     
 Born           1   6.3334563586876044E-002
 Born           2   2.2491205244278058E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.038020369227750     
 Born           1   6.8443436217985210E-002
 Born           2   2.3957788558733793E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9469483969825614     
 Born           1   6.3334563586244355E-002
 Born           2   2.2491205238122191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.906806122592839     
 Born           1   6.3334563586879208E-002
 Born           2   2.2491205244582445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0214177886758540     
 Born           1   6.3334563586245840E-002
 Born           2   2.2491205237891749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9598578749895097     
 Born           1   6.8443436217980755E-002
 Born           2   2.3957788558185930E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.57110558599976     
 Born           1   6.4413431056131619E-003
 Born           2   1.1237302297555836E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.35407034402408     
 Born           1   6.8443436217966475E-002
 Born           2   2.3957788558083909E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.9469483969823678     
 Born           1   6.3334563586235765E-002
 Born           2   2.2491205238256689E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   6.0214177886895621     
 Born           1   6.3334563586874351E-002
 Born           2   2.2491205244947517E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.906806122587817     
 Born           1   6.3334563586240206E-002
 Born           2   2.2491205238755281E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.9598578749891873     
 Born           1   6.8443436217975703E-002
 Born           2   2.3957788558472490E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   12.047782948829077     
 Born           1   6.3334563586874795E-002
 Born           2   2.2491205244571250E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.906806122573389     
 Born           1   6.3334563586876044E-002
 Born           2   2.2491205244278058E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   12.038020369227750     
 Born           1   6.8443436217985210E-002
 Born           2   2.3957788558733793E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.9469483969825614     
 Born           1   6.3334563586244355E-002
 Born           2   2.2491205238122191E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.906806122592839     
 Born           1   6.3334563586879208E-002
 Born           2   2.2491205244582445E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   6.0214177886758540     
 Born           1   6.3334563586245840E-002
 Born           2   2.2491205237891749E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.9598578749895097     
 Born           1   6.8443436217980755E-002
 Born           2   2.3957788558185930E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   397.94819891915063     
 Born           1   5.5791469990873832E-003
 Born           2   9.8608015488534041E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   374.15869766659711     
 Born           1   6.8792883314576128E-002
 Born           2   2.4357400376088124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8632055989360641     
 Born           1   6.3617868715741571E-002
 Born           2   2.2932907791083592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9488947177016493     
 Born           1   6.3617868716394854E-002
 Born           2   2.2932907797773287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.739391467156485     
 Born           1   6.3617868715735201E-002
 Born           2   2.2932907791218757E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8761860403717563     
 Born           1   6.8792883314576572E-002
 Born           2   2.4357400376615179E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.902832393069348     
 Born           1   6.3617868716388526E-002
 Born           2   2.2932907798005182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.739391467142267     
 Born           1   6.3617868716392773E-002
 Born           2   2.2932907797947340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.892965208074342     
 Born           1   6.8792883314585052E-002
 Born           2   2.4357400375601003E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8632055989362497     
 Born           1   6.3617868715747497E-002
 Born           2   2.2932907791936482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.739391467161591     
 Born           1   6.3617868716394840E-002
 Born           2   2.2932907798028357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9488947176878595     
 Born           1   6.3617868715751244E-002
 Born           2   2.2932907790745350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8761860403720725     
 Born           1   6.8792883314575060E-002
 Born           2   2.4357400376114844E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.18268285992139     
 Born           1   5.5791469990873832E-003
 Born           2   9.8608015488534041E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.15869766659711     
 Born           1   6.8792883314576128E-002
 Born           2   2.4357400376088124E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.8632055989360641     
 Born           1   6.3617868715741571E-002
 Born           2   2.2932907791083592E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9488947177016493     
 Born           1   6.3617868716394854E-002
 Born           2   2.2932907797773287E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.739391467156485     
 Born           1   6.3617868715735201E-002
 Born           2   2.2932907791218757E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.8761860403717563     
 Born           1   6.8792883314576572E-002
 Born           2   2.4357400376615179E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.902832393069348     
 Born           1   6.3617868716388526E-002
 Born           2   2.2932907798005182E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.739391467142267     
 Born           1   6.3617868716392773E-002
 Born           2   2.2932907797947340E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.892965208074342     
 Born           1   6.8792883314585052E-002
 Born           2   2.4357400375601003E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.8632055989362497     
 Born           1   6.3617868715747497E-002
 Born           2   2.2932907791936482E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.739391467161591     
 Born           1   6.3617868716394840E-002
 Born           2   2.2932907798028357E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9488947176878595     
 Born           1   6.3617868715751244E-002
 Born           2   2.2932907790745350E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.8761860403720725     
 Born           1   6.8792883314575060E-002
 Born           2   2.4357400376114844E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.45126635981688     
 Born           1   4.9164577315745509E-003
 Born           2   8.7569573813961849E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.42069606694787     
 Born           1   6.8320227070512912E-002
 Born           2   2.4449997194703573E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7056277798500945     
 Born           1   6.3143368496432678E-002
 Born           2   2.3081741069943312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8123678725041135     
 Born           1   6.3143368497104529E-002
 Born           2   2.3081741076110766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.424149259600696     
 Born           1   6.3143368496432942E-002
 Born           2   2.3081741070557591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7185216740766993     
 Born           1   6.8320227070517214E-002
 Born           2   2.4449997194050124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.629807419103422     
 Born           1   6.3143368497103503E-002
 Born           2   2.3081741076042732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.424149259586885     
 Born           1   6.3143368497107416E-002
 Born           2   2.3081741076208482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.619959261327248     
 Born           1   6.8320227070521114E-002
 Born           2   2.4449997193617474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7056277798502908     
 Born           1   6.3143368496432747E-002
 Born           2   2.3081741070001823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.424149259605814     
 Born           1   6.3143368497101435E-002
 Born           2   2.3081741076749323E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8123678724904533     
 Born           1   6.3143368496433649E-002
 Born           2   2.3081741069933353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7185216740770093     
 Born           1   6.8320227070508707E-002
 Born           2   2.4449997194348150E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.69272787191773     
 Born           1   4.9164577315745509E-003
 Born           2   8.7569573813961849E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.42069606694787     
 Born           1   6.8320227070512912E-002
 Born           2   2.4449997194703573E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7056277798500945     
 Born           1   6.3143368496432678E-002
 Born           2   2.3081741069943312E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8123678725041135     
 Born           1   6.3143368497104529E-002
 Born           2   2.3081741076110766E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.424149259600696     
 Born           1   6.3143368496432942E-002
 Born           2   2.3081741070557591E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7185216740766993     
 Born           1   6.8320227070517214E-002
 Born           2   2.4449997194050124E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.629807419103422     
 Born           1   6.3143368497103503E-002
 Born           2   2.3081741076042732E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.424149259586885     
 Born           1   6.3143368497107416E-002
 Born           2   2.3081741076208482E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.619959261327248     
 Born           1   6.8320227070521114E-002
 Born           2   2.4449997193617474E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7056277798502908     
 Born           1   6.3143368496432747E-002
 Born           2   2.3081741070001823E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.424149259605814     
 Born           1   6.3143368497101435E-002
 Born           2   2.3081741076749323E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8123678724904533     
 Born           1   6.3143368496433649E-002
 Born           2   2.3081741069933353E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7185216740770093     
 Born           1   6.8320227070508707E-002
 Born           2   2.4449997194348150E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.34937309531261     
 Born           1   4.4163984090636790E-003
 Born           2   7.8833417504345097E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   352.97793906970799     
 Born           1   6.7180702346904722E-002
 Born           2   2.4277063407823849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4951580503475368     
 Born           1   6.2056514705443967E-002
 Born           2   2.2973593021767270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6299875183307124     
 Born           1   6.2056514706107520E-002
 Born           2   2.2973593027773102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.002995138412864     
 Born           1   6.2056514705447499E-002
 Born           2   2.2973593021788106E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5078373028309944     
 Born           1   6.7180702346914326E-002
 Born           2   2.4277063407355005E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.265017259537560     
 Born           1   6.2056514706112620E-002
 Born           2   2.2973593028276430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.002995138399548     
 Born           1   6.2056514706108588E-002
 Born           2   2.2973593028024575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.255291651501832     
 Born           1   6.7180702346916615E-002
 Born           2   2.4277063407107397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4951580503477224     
 Born           1   6.2056514705449477E-002
 Born           2   2.2973593021630929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.002995138417919     
 Born           1   6.2056514706114251E-002
 Born           2   2.2973593027452577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6299875183173089     
 Born           1   6.2056514705443364E-002
 Born           2   2.2973593021944030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5078373028312866     
 Born           1   6.7180702346909899E-002
 Born           2   2.4277063407675341E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.68920741936665     
 Born           1   4.4163984090636790E-003
 Born           2   7.8833417504345097E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   352.97793906970799     
 Born           1   6.7180702346904722E-002
 Born           2   2.4277063407823849E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.4951580503475368     
 Born           1   6.2056514705443967E-002
 Born           2   2.2973593021767270E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6299875183307124     
 Born           1   6.2056514706107520E-002
 Born           2   2.2973593027773102E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.002995138412864     
 Born           1   6.2056514705447499E-002
 Born           2   2.2973593021788106E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5078373028309944     
 Born           1   6.7180702346914326E-002
 Born           2   2.4277063407355005E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.265017259537560     
 Born           1   6.2056514706112620E-002
 Born           2   2.2973593028276430E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.002995138399548     
 Born           1   6.2056514706108588E-002
 Born           2   2.2973593028024575E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.255291651501832     
 Born           1   6.7180702346916615E-002
 Born           2   2.4277063407107397E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.4951580503477224     
 Born           1   6.2056514705449477E-002
 Born           2   2.2973593021630929E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.002995138417919     
 Born           1   6.2056514706114251E-002
 Born           2   2.2973593027452577E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6299875183173089     
 Born           1   6.2056514705443364E-002
 Born           2   2.2973593021944030E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5078373028312866     
 Born           1   6.7180702346909899E-002
 Born           2   2.4277063407675341E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.57068977308296     
 Born           1   4.0468068436356917E-003
 Born           2   7.2035363070625426E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.04776174175743     
 Born           1   6.5643851457729177E-002
 Born           2   2.3925470301808905E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2619193628340204     
 Born           1   6.0607751595569963E-002
 Born           2   2.2688243162152135E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4278621025761780     
 Born           1   6.0607751596221039E-002
 Born           2   2.2688243168718101E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.536226354386255     
 Born           1   6.0607751595569290E-002
 Born           2   2.2688243162116757E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2743072241924969     
 Born           1   6.5643851457726346E-002
 Born           2   2.3925470301348244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.860697310668129     
 Born           1   6.0607751596223253E-002
 Born           2   2.2688243168523812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.536226354373476     
 Born           1   6.0607751596232697E-002
 Born           2   2.2688243168071049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.851159995393411     
 Born           1   6.5643851457732078E-002
 Born           2   2.3925470301164531E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2619193628341971     
 Born           1   6.0607751595576888E-002
 Born           2   2.2688243162220689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.536226354391211     
 Born           1   6.0607751596229303E-002
 Born           2   2.2688243167930027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4278621025630809     
 Born           1   6.0607751595574778E-002
 Born           2   2.2688243162239465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2743072241927846     
 Born           1   6.5643851457718824E-002
 Born           2   2.3925470301872233E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.32592669311913     
 Born           1   4.0468068436356917E-003
 Born           2   7.2035363070625426E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.04776174175743     
 Born           1   6.5643851457729177E-002
 Born           2   2.3925470301808905E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2619193628340204     
 Born           1   6.0607751595569963E-002
 Born           2   2.2688243162152135E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4278621025761780     
 Born           1   6.0607751596221039E-002
 Born           2   2.2688243168718101E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.536226354386255     
 Born           1   6.0607751595569290E-002
 Born           2   2.2688243162116757E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2743072241924969     
 Born           1   6.5643851457726346E-002
 Born           2   2.3925470301348244E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.860697310668129     
 Born           1   6.0607751596223253E-002
 Born           2   2.2688243168523812E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.536226354373476     
 Born           1   6.0607751596232697E-002
 Born           2   2.2688243168071049E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.851159995393411     
 Born           1   6.5643851457732078E-002
 Born           2   2.3925470301164531E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2619193628341971     
 Born           1   6.0607751595576888E-002
 Born           2   2.2688243162220689E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.536226354391211     
 Born           1   6.0607751596229303E-002
 Born           2   2.2688243167930027E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4278621025630809     
 Born           1   6.0607751595574778E-002
 Born           2   2.2688243162239465E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2743072241927846     
 Born           1   6.5643851457718824E-002
 Born           2   2.3925470301872233E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.43430744754392     
 Born           1   3.7809066555581634E-003
 Born           2   6.6881198815537105E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   329.88361809275108     
 Born           1   6.4007772070115973E-002
 Born           2   2.3497698882222201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0365082289863778     
 Born           1   5.9073145531633141E-002
 Born           2   2.2321456707477931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2325118590650108     
 Born           1   5.9073145532285584E-002
 Born           2   2.2321456713608967E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.085092890696849     
 Born           1   5.9073145531632787E-002
 Born           2   2.2321456707914258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0485849091637709     
 Born           1   6.4007772070121594E-002
 Born           2   2.3497698881765010E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.469909971609983     
 Born           1   5.9073145532294348E-002
 Born           2   2.2321456713594301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.085092890684582     
 Born           1   5.9073145532295153E-002
 Born           2   2.2321456713770966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.460583614777958     
 Born           1   6.4007772070118721E-002
 Born           2   2.3497698882260680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0365082289865626     
 Born           1   5.9073145531633321E-002
 Born           2   2.2321456708653434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.085092890701700     
 Born           1   5.9073145532290053E-002
 Born           2   2.2321456713826030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2325118590522770     
 Born           1   5.9073145531633647E-002
 Born           2   2.2321456707910094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0485849091640418     
 Born           1   6.4007772070121774E-002
 Born           2   2.3497698882382566E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.12097851496804     
 Born           1   3.7809066555581634E-003
 Born           2   6.6881198815537105E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   329.88361809275108     
 Born           1   6.4007772070115973E-002
 Born           2   2.3497698882222201E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0365082289863778     
 Born           1   5.9073145531633141E-002
 Born           2   2.2321456707477931E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2325118590650108     
 Born           1   5.9073145532285584E-002
 Born           2   2.2321456713608967E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.085092890696849     
 Born           1   5.9073145531632787E-002
 Born           2   2.2321456707914258E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0485849091637709     
 Born           1   6.4007772070121594E-002
 Born           2   2.3497698881765010E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.469909971609983     
 Born           1   5.9073145532294348E-002
 Born           2   2.2321456713594301E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.085092890684582     
 Born           1   5.9073145532295153E-002
 Born           2   2.2321456713770966E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.460583614777958     
 Born           1   6.4007772070118721E-002
 Born           2   2.3497698882260680E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0365082289865626     
 Born           1   5.9073145531633321E-002
 Born           2   2.2321456708653434E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.085092890701700     
 Born           1   5.9073145532290053E-002
 Born           2   2.2321456713826030E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2325118590522770     
 Born           1   5.9073145531633647E-002
 Born           2   2.2321456707910094E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0485849091640418     
 Born           1   6.4007772070121774E-002
 Born           2   2.3497698882382566E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.25839498390474     
 Born           1   3.5973774287398471E-003
 Born           2   6.3143950835465312E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.51437063907542     
 Born           1   6.2530895376586904E-002
 Born           2   2.3086234347060138E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8438850023868092     
 Born           1   5.7691510411599728E-002
 Born           2   2.1960534698654103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0655726053782324     
 Born           1   5.7691510412245031E-002
 Born           2   2.1960534703177145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.699564983955675     
 Born           1   5.7691510411605848E-002
 Born           2   2.1960534698554714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8556802405126565     
 Born           1   6.2530895376588042E-002
 Born           2   2.3086234346804784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.135946759583637     
 Born           1   5.7691510412245753E-002
 Born           2   2.1960534703504910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.699564983943828     
 Born           1   5.7691510412247328E-002
 Born           2   2.1960534703324266E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.126815890016934     
 Born           1   6.2530895376583948E-002
 Born           2   2.3086234346512643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8438850023869726     
 Born           1   5.7691510411604502E-002
 Born           2   2.1960534698523871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.699564983960459     
 Born           1   5.7691510412243734E-002
 Born           2   2.1960534703986066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0655726053657926     
 Born           1   5.7691510411605230E-002
 Born           2   2.1960534698584280E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8556802405129060     
 Born           1   6.2530895376582588E-002
 Born           2   2.3086234347238289E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.81362022541657     
 Born           1   3.5973774287398471E-003
 Born           2   6.3143950835465312E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.51437063907542     
 Born           1   6.2530895376586904E-002
 Born           2   2.3086234347060138E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8438850023868092     
 Born           1   5.7691510411599728E-002
 Born           2   2.1960534698654103E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0655726053782324     
 Born           1   5.7691510412245031E-002
 Born           2   2.1960534703177145E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.699564983955675     
 Born           1   5.7691510411605848E-002
 Born           2   2.1960534698554714E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8556802405126565     
 Born           1   6.2530895376588042E-002
 Born           2   2.3086234346804784E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.135946759583637     
 Born           1   5.7691510412245753E-002
 Born           2   2.1960534703504910E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.699564983943828     
 Born           1   5.7691510412247328E-002
 Born           2   2.1960534703324266E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.126815890016934     
 Born           1   6.2530895376583948E-002
 Born           2   2.3086234346512643E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8438850023869726     
 Born           1   5.7691510411604502E-002
 Born           2   2.1960534698523871E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.699564983960459     
 Born           1   5.7691510412243734E-002
 Born           2   2.1960534703986066E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0655726053657926     
 Born           1   5.7691510411605230E-002
 Born           2   2.1960534698584280E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8556802405129060     
 Born           1   6.2530895376582588E-002
 Born           2   2.3086234347238289E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.08425033986731     
 Born           1   3.4802288373633333E-003
 Born           2   6.0657603408443980E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.65187771866806     
 Born           1   6.1401984462429733E-002
 Born           2   2.2760804766958615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7013330005277822     
 Born           1   5.6636970272807070E-002
 Born           2   2.1671799180193906E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9420262064128035     
 Born           1   5.6636970273432008E-002
 Born           2   2.1671799186483758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.414245568019426     
 Born           1   5.6636970272807487E-002
 Born           2   2.1671799180888638E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7129128344657207     
 Born           1   6.1401984462428200E-002
 Born           2   2.2760804766927634E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8887864793977798     
 Born           1   5.6636970273433708E-002
 Born           2   2.1671799186432429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.414245568007884     
 Born           1   5.6636970273431175E-002
 Born           2   2.1671799186483563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8798072593146191     
 Born           1   6.1401984462429823E-002
 Born           2   2.2760804766580196E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7013330005279501     
 Born           1   5.6636970272804080E-002
 Born           2   2.1671799180463731E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.414245568024118     
 Born           1   5.6636970273432709E-002
 Born           2   2.1671799186969267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9420262064006018     
 Born           1   5.6636970272809360E-002
 Born           2   2.1671799180048709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7129128344659685     
 Born           1   6.1401984462432321E-002
 Born           2   2.2760804766865057E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.27053316441959     
 Born           1   3.4802288373633333E-003
 Born           2   6.0657603408443980E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.65187771866806     
 Born           1   6.1401984462429733E-002
 Born           2   2.2760804766958615E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7013330005277822     
 Born           1   5.6636970272807070E-002
 Born           2   2.1671799180193906E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9420262064128035     
 Born           1   5.6636970273432008E-002
 Born           2   2.1671799186483758E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.414245568019426     
 Born           1   5.6636970272807487E-002
 Born           2   2.1671799180888638E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7129128344657207     
 Born           1   6.1401984462428200E-002
 Born           2   2.2760804766927634E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8887864793977798     
 Born           1   5.6636970273433708E-002
 Born           2   2.1671799186432429E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.414245568007884     
 Born           1   5.6636970273431175E-002
 Born           2   2.1671799186483563E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8798072593146191     
 Born           1   6.1401984462429823E-002
 Born           2   2.2760804766580196E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7013330005279501     
 Born           1   5.6636970272804080E-002
 Born           2   2.1671799180463731E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.414245568024118     
 Born           1   5.6636970273432709E-002
 Born           2   2.1671799186969267E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9420262064006018     
 Born           1   5.6636970272809360E-002
 Born           2   2.1671799180048709E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7129128344659685     
 Born           1   6.1401984462432321E-002
 Born           2   2.2760804766865057E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.59104480662967     
 Born           1   3.4185801070704988E-003
 Born           2   5.9310721325856123E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.71843665875002     
 Born           1   6.0739498822776274E-002
 Born           2   2.2566368834138313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6191690970088342     
 Born           1   5.6018625935978221E-002
 Born           2   2.1498281530150541E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8708160697623484     
 Born           1   5.6018625936612651E-002
 Born           2   2.1498281536948166E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.249791251651825     
 Born           1   5.6018625935975903E-002
 Born           2   2.1498281529964118E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6306224261075561     
 Born           1   6.0739498822771347E-002
 Born           2   2.2566368834856873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7463257304649442     
 Born           1   5.6018625936619305E-002
 Born           2   2.1498281536191095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.249791251640501     
 Born           1   5.6018625936618820E-002
 Born           2   2.1498281536254832E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7374362209079717     
 Born           1   6.0739498822772735E-002
 Born           2   2.2566368835013009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6191690970089851     
 Born           1   5.6018625935976854E-002
 Born           2   2.1498281530210421E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.249791251656500     
 Born           1   5.6018625936613525E-002
 Born           2   2.1498281536227171E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8708160697502807     
 Born           1   5.6018625935979297E-002
 Born           2   2.1498281530035965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6306224261078235     
 Born           1   6.0739498822768835E-002
 Born           2   2.2566368834627245E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.42798564478585     
 Born           1   3.4185801070704988E-003
 Born           2   5.9310721325856123E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.71843665875002     
 Born           1   6.0739498822776274E-002
 Born           2   2.2566368834138313E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6191690970088342     
 Born           1   5.6018625935978221E-002
 Born           2   2.1498281530150541E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.8708160697623484     
 Born           1   5.6018625936612651E-002
 Born           2   2.1498281536948166E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.249791251651825     
 Born           1   5.6018625935975903E-002
 Born           2   2.1498281529964118E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6306224261075561     
 Born           1   6.0739498822771347E-002
 Born           2   2.2566368834856873E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.7463257304649442     
 Born           1   5.6018625936619305E-002
 Born           2   2.1498281536191095E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.249791251640501     
 Born           1   5.6018625936618820E-002
 Born           2   2.1498281536254832E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.7374362209079717     
 Born           1   6.0739498822772735E-002
 Born           2   2.2566368835013009E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6191690970089851     
 Born           1   5.6018625935976854E-002
 Born           2   2.1498281530210421E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.249791251656500     
 Born           1   5.6018625936613525E-002
 Born           2   2.1498281536227171E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.8708160697502807     
 Born           1   5.6018625935979297E-002
 Born           2   2.1498281530035965E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6306224261078235     
 Born           1   6.0739498822768835E-002
 Born           2   2.2566368834627245E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.41583577124055     
 Born           1   3.2112230100183967E-003
 Born           2   5.4530372568696095E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.50967682364842     
 Born           1   5.8088558447116995E-002
 Born           2   2.1768437029456676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2989864584510595     
 Born           1   5.3547178455738163E-002
 Born           2   2.0780523577846802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5933150518864529     
 Born           1   5.3547178456343630E-002
 Born           2   2.0780523584693609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.608919084794389     
 Born           1   5.3547178455732695E-002
 Born           2   2.0780523578483985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3099329146511041     
 Born           1   5.8088558447119319E-002
 Born           2   2.1768437029247157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1911566352246457     
 Born           1   5.3547178456344664E-002
 Born           2   2.0780523584427307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.608919084783718     
 Born           1   5.3547178456345899E-002
 Born           2   2.0780523584441930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1826303345151370     
 Born           1   5.8088558447119847E-002
 Born           2   2.1768437029621120E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2989864584511990     
 Born           1   5.3547178455734021E-002
 Born           2   2.0780523578317787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.608919084798863     
 Born           1   5.3547178456343186E-002
 Born           2   2.0780523584632834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5933150518749200     
 Born           1   5.3547178455736373E-002
 Born           2   2.0780523577901044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3099329146513403     
 Born           1   5.8088558447115517E-002
 Born           2   2.1768437029271186E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   402.37081233471179     
 Born           1   3.2112230100183967E-003
 Born           2   5.4530372568696095E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.50967682364842     
 Born           1   5.8088558447116995E-002
 Born           2   2.1768437029456676E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2989864584510595     
 Born           1   5.3547178455738163E-002
 Born           2   2.0780523577846802E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5933150518864529     
 Born           1   5.3547178456343630E-002
 Born           2   2.0780523584693609E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.608919084794389     
 Born           1   5.3547178455732695E-002
 Born           2   2.0780523578483985E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3099329146511041     
 Born           1   5.8088558447119319E-002
 Born           2   2.1768437029247157E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1911566352246457     
 Born           1   5.3547178456344664E-002
 Born           2   2.0780523584427307E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.608919084783718     
 Born           1   5.3547178456345899E-002
 Born           2   2.0780523584441930E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1826303345151370     
 Born           1   5.8088558447119847E-002
 Born           2   2.1768437029621120E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2989864584511990     
 Born           1   5.3547178455734021E-002
 Born           2   2.0780523578317787E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.608919084798863     
 Born           1   5.3547178456343186E-002
 Born           2   2.0780523584632834E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5933150518749200     
 Born           1   5.3547178455736373E-002
 Born           2   2.0780523577901044E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3099329146513403     
 Born           1   5.8088558447115517E-002
 Born           2   2.1768437029271186E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.62377294794589     
 Born           1   2.7674376149314449E-003
 Born           2   4.1715720263984146E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.27581329698810     
 Born           1   4.8602825023263414E-002
 Born           2   1.8752289673745561E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2238188573248543     
 Born           1   4.4726901336978243E-002
 Born           2   1.8022774666133420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6614381983878022     
 Born           1   4.4726901337528630E-002
 Born           2   1.8022774670503340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4567615985724363     
 Born           1   4.4726901336976828E-002
 Born           2   1.8022774666247358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2329430855173973     
 Born           1   4.8602825023264344E-002
 Born           2   1.8752289673136196E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3267612837010585     
 Born           1   4.4726901337524091E-002
 Born           2   1.8022774670522755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4567615985639240     
 Born           1   4.4726901337526936E-002
 Born           2   1.8022774670460023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3195723935593708     
 Born           1   4.8602825023264497E-002
 Born           2   1.8752289673269312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2238188573249893     
 Born           1   4.4726901336985606E-002
 Born           2   1.8022774666285942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4567615985762732     
 Born           1   4.4726901337527020E-002
 Born           2   1.8022774670451190E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6614381983781277     
 Born           1   4.4726901336981699E-002
 Born           2   1.8022774666233350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2329430855175891     
 Born           1   4.8602825023262596E-002
 Born           2   1.8752289673338712E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   393.01685576581588     
 Born           1   2.7674376149314449E-003
 Born           2   4.1715720263984146E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.27581329698810     
 Born           1   4.8602825023263414E-002
 Born           2   1.8752289673745561E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2238188573248543     
 Born           1   4.4726901336978243E-002
 Born           2   1.8022774666133420E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6614381983878022     
 Born           1   4.4726901337528630E-002
 Born           2   1.8022774670503340E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.4567615985724363     
 Born           1   4.4726901336976828E-002
 Born           2   1.8022774666247358E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2329430855173973     
 Born           1   4.8602825023264344E-002
 Born           2   1.8752289673136196E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.3267612837010585     
 Born           1   4.4726901337524091E-002
 Born           2   1.8022774670522755E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.4567615985639240     
 Born           1   4.4726901337526936E-002
 Born           2   1.8022774670460023E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.3195723935593708     
 Born           1   4.8602825023264497E-002
 Born           2   1.8752289673269312E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2238188573249893     
 Born           1   4.4726901336985606E-002
 Born           2   1.8022774666285942E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.4567615985762732     
 Born           1   4.4726901337527020E-002
 Born           2   1.8022774670451190E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6614381983781277     
 Born           1   4.4726901336981699E-002
 Born           2   1.8022774666233350E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2329430855175891     
 Born           1   4.8602825023262596E-002
 Born           2   1.8752289673338712E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.27298113124681     
 Born           1   2.5851095726737209E-003
 Born           2   3.2367661652586229E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   199.78381192426744     
 Born           1   3.9538994565010616E-002
 Born           2   1.5821090193629547E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2597836081556664     
 Born           1   3.6318963469710475E-002
 Born           2   1.5225471274849125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8258484855489683     
 Born           1   3.6318963470172327E-002
 Born           2   1.5225471280190842E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5269333167317054     
 Born           1   3.6318963469710475E-002
 Born           2   1.5225471275234363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2671501170771973     
 Born           1   3.9538994565015848E-002
 Born           2   1.5821090193496526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6549226122320091     
 Born           1   3.6318963470169385E-002
 Born           2   1.5225471279867522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5269333167250299     
 Born           1   3.6318963470174249E-002
 Born           2   1.5225471279990812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6490544631251147     
 Born           1   3.9538994565013717E-002
 Born           2   1.5821090193895881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2597836081557654     
 Born           1   3.6318963469712591E-002
 Born           2   1.5225471275139680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5269333167348593     
 Born           1   3.6318963470171980E-002
 Born           2   1.5225471280363217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8258484855410106     
 Born           1   3.6318963469713549E-002
 Born           2   1.5225471274832908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2671501170773376     
 Born           1   3.9538994565012558E-002
 Born           2   1.5821090193161570E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   383.77902135265958     
 Born           1   2.5851095726737209E-003
 Born           2   3.2367661652586229E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   199.78381192426744     
 Born           1   3.9538994565010616E-002
 Born           2   1.5821090193629547E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2597836081556664     
 Born           1   3.6318963469710475E-002
 Born           2   1.5225471274849125E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8258484855489683     
 Born           1   3.6318963470172327E-002
 Born           2   1.5225471280190842E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5269333167317054     
 Born           1   3.6318963469710475E-002
 Born           2   1.5225471275234363E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2671501170771973     
 Born           1   3.9538994565015848E-002
 Born           2   1.5821090193496526E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6549226122320091     
 Born           1   3.6318963470169385E-002
 Born           2   1.5225471279867522E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5269333167250299     
 Born           1   3.6318963470174249E-002
 Born           2   1.5225471279990812E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6490544631251147     
 Born           1   3.9538994565013717E-002
 Born           2   1.5821090193895881E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2597836081557654     
 Born           1   3.6318963469712591E-002
 Born           2   1.5225471275139680E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5269333167348593     
 Born           1   3.6318963470171980E-002
 Born           2   1.5225471280363217E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8258484855410106     
 Born           1   3.6318963469713549E-002
 Born           2   1.5225471274832908E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2671501170773376     
 Born           1   3.9538994565012558E-002
 Born           2   1.5821090193161570E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.18413238934434     
 Born           1   2.4370122987103907E-003
 Born           2   2.9486599996541641E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.14114760307598     
 Born           1   3.9001069303930803E-002
 Born           2   1.5798157618166230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1326961510330542     
 Born           1   3.5799673060445521E-002
 Born           2   1.5202871571396413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7157361456509146     
 Born           1   3.5799673060915943E-002
 Born           2   1.5202871576244304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2726848552785404     
 Born           1   3.5799673060447623E-002
 Born           2   1.5202871571413703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1399891055365066     
 Born           1   3.9001069303931636E-002
 Born           2   1.5798157618754509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4347243920402075     
 Born           1   3.5799673060914396E-002
 Born           2   1.5202871576085254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2726848552720549     
 Born           1   3.5799673060914021E-002
 Born           2   1.5202871576030055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4288729562148577     
 Born           1   3.9001069303936896E-002
 Born           2   1.5798157618888013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1326961510331501     
 Born           1   3.5799673060444022E-002
 Born           2   1.5202871571632514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2726848552817280     
 Born           1   3.5799673060919537E-002
 Born           2   1.5202871575400355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7157361456429538     
 Born           1   3.5799673060444945E-002
 Born           2   1.5202871571367308E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1399891055366469     
 Born           1   3.9001069303933045E-002
 Born           2   1.5798157618819193E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.60091214431372     
 Born           1   2.4370122987103907E-003
 Born           2   2.9486599996541641E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.14114760307598     
 Born           1   3.9001069303930803E-002
 Born           2   1.5798157618166230E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1326961510330542     
 Born           1   3.5799673060445521E-002
 Born           2   1.5202871571396413E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7157361456509146     
 Born           1   3.5799673060915943E-002
 Born           2   1.5202871576244304E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2726848552785404     
 Born           1   3.5799673060447623E-002
 Born           2   1.5202871571413703E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1399891055365066     
 Born           1   3.9001069303931636E-002
 Born           2   1.5798157618754509E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4347243920402075     
 Born           1   3.5799673060914396E-002
 Born           2   1.5202871576085254E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2726848552720549     
 Born           1   3.5799673060914021E-002
 Born           2   1.5202871576030055E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4288729562148577     
 Born           1   3.9001069303936896E-002
 Born           2   1.5798157618888013E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1326961510331501     
 Born           1   3.5799673060444022E-002
 Born           2   1.5202871571632514E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2726848552817280     
 Born           1   3.5799673060919537E-002
 Born           2   1.5202871575400355E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7157361456429538     
 Born           1   3.5799673060444945E-002
 Born           2   1.5202871571367308E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1399891055366469     
 Born           1   3.9001069303933045E-002
 Born           2   1.5798157618819193E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   196.99777844672010     
 Born           1   2.1684650082957947E-003
 Born           2   2.7172424228834875E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.22644823052872     
 Born           1   4.1856465835002306E-002
 Born           2   1.7057989096440381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2772441950777882     
 Born           1   3.8402301073711204E-002
 Born           2   1.6415021286877475E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411228452559905     
 Born           1   3.8402301074217722E-002
 Born           2   1.6415021291402363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5624094159441348     
 Born           1   3.8402301073707866E-002
 Born           2   1.6415021286957381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2851655626481731     
 Born           1   4.1856465835006136E-002
 Born           2   1.7057989096294006E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6858571241806279     
 Born           1   3.8402301074216681E-002
 Born           2   1.6415021291696114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5624094159373145     
 Born           1   3.8402301074215064E-002
 Born           2   1.6415021291247756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6794449013213271     
 Born           1   4.1856465835001390E-002
 Born           2   1.7057989096615556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2772441950778775     
 Born           1   3.8402301073713833E-002
 Born           2   1.6415021286789145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5624094159476307     
 Born           1   3.8402301074218589E-002
 Born           2   1.6415021291447309E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411228452472450     
 Born           1   3.8402301073713618E-002
 Born           2   1.6415021286968242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2851655626483232     
 Born           1   4.1856465834999058E-002
 Born           2   1.7057989097020887E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   375.75277408479894     
 Born           1   2.1684650082957947E-003
 Born           2   2.7172424228834875E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.22644823052872     
 Born           1   4.1856465835002306E-002
 Born           2   1.7057989096440381E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2772441950777882     
 Born           1   3.8402301073711204E-002
 Born           2   1.6415021286877475E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8411228452559905     
 Born           1   3.8402301074217722E-002
 Born           2   1.6415021291402363E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5624094159441348     
 Born           1   3.8402301073707866E-002
 Born           2   1.6415021286957381E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2851655626481731     
 Born           1   4.1856465835006136E-002
 Born           2   1.7057989096294006E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6858571241806279     
 Born           1   3.8402301074216681E-002
 Born           2   1.6415021291696114E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5624094159373145     
 Born           1   3.8402301074215064E-002
 Born           2   1.6415021291247756E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6794449013213271     
 Born           1   4.1856465835001390E-002
 Born           2   1.7057989096615556E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2772441950778775     
 Born           1   3.8402301073713833E-002
 Born           2   1.6415021286789145E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5624094159476307     
 Born           1   3.8402301074218589E-002
 Born           2   1.6415021291447309E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8411228452472450     
 Born           1   3.8402301073713618E-002
 Born           2   1.6415021286968242E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2851655626483232     
 Born           1   4.1856465834999058E-002
 Born           2   1.7057989097020887E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.75543334043800     
 Born           1   1.8969764946873266E-003
 Born           2   2.4924924421087626E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   251.99607322736668     
 Born           1   4.4896970637075186E-002
 Born           2   1.8391439539964404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4355143713660907     
 Born           1   4.1175021842445168E-002
 Born           2   1.7698014841722933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9784081597028687     
 Born           1   4.1175021842998247E-002
 Born           2   1.7698014847219290E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8796209976918261     
 Born           1   4.1175021842437813E-002
 Born           2   1.7698014841762550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4441068951356009     
 Born           1   4.4896970637074721E-002
 Born           2   1.8391439540287738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9608087626494139     
 Born           1   4.1175021842996616E-002
 Born           2   1.7698014846884906E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8796209976846665     
 Born           1   4.1175021842995721E-002
 Born           2   1.7698014846781582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9537993703185013     
 Born           1   4.4896970637075581E-002
 Born           2   1.8391439539839827E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4355143713661755     
 Born           1   4.1175021842450685E-002
 Born           2   1.7698014841853224E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8796209976956693     
 Born           1   4.1175021843002084E-002
 Born           2   1.7698014847005391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9784081596933185     
 Born           1   4.1175021842447104E-002
 Born           2   1.7698014841584071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4441068951357536     
 Born           1   4.4896970637073444E-002
 Born           2   1.8391439539535787E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.34409843983923     
 Born           1   1.8969764946873266E-003
 Born           2   2.4924924421087626E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   251.99607322736668     
 Born           1   4.4896970637075186E-002
 Born           2   1.8391439539964404E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4355143713660907     
 Born           1   4.1175021842445168E-002
 Born           2   1.7698014841722933E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9784081597028687     
 Born           1   4.1175021842998247E-002
 Born           2   1.7698014847219290E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8796209976918261     
 Born           1   4.1175021842437813E-002
 Born           2   1.7698014841762550E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4441068951356009     
 Born           1   4.4896970637074721E-002
 Born           2   1.8391439540287738E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9608087626494139     
 Born           1   4.1175021842996616E-002
 Born           2   1.7698014846884906E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8796209976846665     
 Born           1   4.1175021842995721E-002
 Born           2   1.7698014846781582E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9537993703185013     
 Born           1   4.4896970637075581E-002
 Born           2   1.8391439539839827E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4355143713661755     
 Born           1   4.1175021842450685E-002
 Born           2   1.7698014841853224E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8796209976956693     
 Born           1   4.1175021843002084E-002
 Born           2   1.7698014847005391E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9784081596933185     
 Born           1   4.1175021842447104E-002
 Born           2   1.7698014841584071E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4441068951357536     
 Born           1   4.4896970637073444E-002
 Born           2   1.8391439539535787E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.26302606693727     
 Born           1   1.6318899033635930E-003
 Born           2   2.2846065475592262E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.37845811198707     
 Born           1   4.7973370236793149E-002
 Born           2   1.9733832088151507E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5996641865554007     
 Born           1   4.3981661263012832E-002
 Born           2   1.8989620440096141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1207892303481373     
 Born           1   4.3981661263600078E-002
 Born           2   1.8989620444646776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2086005989344439     
 Born           1   4.3981661263010563E-002
 Born           2   1.8989620439893761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6089365999838283     
 Born           1   4.7973370236799602E-002
 Born           2   1.9733832088326923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2459540798521154     
 Born           1   4.3981661263603734E-002
 Born           2   1.8989620444690225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2086005989268536     
 Born           1   4.3981661263606503E-002
 Born           2   1.8989620444396225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2383414911660635     
 Born           1   4.7973370236795147E-002
 Born           2   1.9733832087775438E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5996641865555170     
 Born           1   4.3981661263004269E-002
 Born           2   1.8989620439148258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2086005989386930     
 Born           1   4.3981661263606947E-002
 Born           2   1.8989620443536889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1207892303377589     
 Born           1   4.3981661263014594E-002
 Born           2   1.8989620438970357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6089365999839877     
 Born           1   4.7973370236795147E-002
 Born           2   1.9733832087941532E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.76279028484402     
 Born           1   1.6318899033635930E-003
 Born           2   2.2846065475592262E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.37845811198707     
 Born           1   4.7973370236793149E-002
 Born           2   1.9733832088151507E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5996641865554007     
 Born           1   4.3981661263012832E-002
 Born           2   1.8989620440096141E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1207892303481373     
 Born           1   4.3981661263600078E-002
 Born           2   1.8989620444646776E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.2086005989344439     
 Born           1   4.3981661263010563E-002
 Born           2   1.8989620439893761E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6089365999838283     
 Born           1   4.7973370236799602E-002
 Born           2   1.9733832088326923E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2459540798521154     
 Born           1   4.3981661263603734E-002
 Born           2   1.8989620444690225E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.2086005989268536     
 Born           1   4.3981661263606503E-002
 Born           2   1.8989620444396225E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2383414911660635     
 Born           1   4.7973370236795147E-002
 Born           2   1.9733832087775438E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5996641865555170     
 Born           1   4.3981661263004269E-002
 Born           2   1.8989620439148258E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.2086005989386930     
 Born           1   4.3981661263606947E-002
 Born           2   1.8989620443536889E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1207892303377589     
 Born           1   4.3981661263014594E-002
 Born           2   1.8989620438970357E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6089365999839877     
 Born           1   4.7973370236795147E-002
 Born           2   1.9733832087941532E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.45276208223538     
 Born           1   1.3886799333914757E-003
 Born           2   2.1068483125861530E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.49901514023190     
 Born           1   5.0829150043818334E-002
 Born           2   2.0974886520646577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7552912427160643     
 Born           1   4.6587930754126268E-002
 Born           2   2.0183727163227230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2557741661361534     
 Born           1   4.6587930754765097E-002
 Born           2   2.0183727168053989E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5204857391322832     
 Born           1   4.6587930754126393E-002
 Born           2   2.0183727163219440E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7651946040986837     
 Born           1   5.0829150043815614E-002
 Born           2   2.0974886520398230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5162770638798104     
 Born           1   4.6587930754761850E-002
 Born           2   2.0183727168088584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5204857391243962     
 Born           1   4.6587930754765333E-002
 Born           2   2.0183727167737749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5081062132698486     
 Born           1   5.0829150043815510E-002
 Born           2   2.0974886520389876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7552912427161620     
 Born           1   4.6587930754122014E-002
 Born           2   2.0183727163520517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5204857391368245     
 Born           1   4.6587930754766561E-002
 Born           2   2.0183727168331879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2557741661250295     
 Born           1   4.6587930754127031E-002
 Born           2   2.0183727163430721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7651946040988471     
 Born           1   5.0829150043822373E-002
 Born           2   2.0974886520033986E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.58587438502934     
 Born           1   1.3886799333914757E-003
 Born           2   2.1068483125861530E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.49901514023190     
 Born           1   5.0829150043818334E-002
 Born           2   2.0974886520646577E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7552912427160643     
 Born           1   4.6587930754126268E-002
 Born           2   2.0183727163227230E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2557741661361534     
 Born           1   4.6587930754765097E-002
 Born           2   2.0183727168053989E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5204857391322832     
 Born           1   4.6587930754126393E-002
 Born           2   2.0183727163219440E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7651946040986837     
 Born           1   5.0829150043815614E-002
 Born           2   2.0974886520398230E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5162770638798104     
 Born           1   4.6587930754761850E-002
 Born           2   2.0183727168088584E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5204857391243962     
 Born           1   4.6587930754765333E-002
 Born           2   2.0183727167737749E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5081062132698486     
 Born           1   5.0829150043815510E-002
 Born           2   2.0974886520389876E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7552912427161620     
 Born           1   4.6587930754122014E-002
 Born           2   2.0183727163520517E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5204857391368245     
 Born           1   4.6587930754766561E-002
 Born           2   2.0183727168331879E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2557741661250295     
 Born           1   4.6587930754127031E-002
 Born           2   2.0183727163430721E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7651946040988471     
 Born           1   5.0829150043822373E-002
 Born           2   2.0974886520033986E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.44918174540317     
 Born           1   1.1924451347552754E-003
 Born           2   1.9747759984313381E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.67229990907862     
 Born           1   5.3104249815724411E-002
 Born           2   2.1960482516465910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8814485196925510     
 Born           1   4.8702461511971863E-002
 Born           2   2.1132042173413649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3651956099219111     
 Born           1   4.8702461517135164E-002
 Born           2   2.1132042180257708E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7733022716117777     
 Born           1   4.8702461511972280E-002
 Born           2   2.1132042173467076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8918537941265776     
 Born           1   5.3104249815718756E-002
 Born           2   2.1960482517973111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7353990141953437     
 Born           1   4.8702461517140118E-002
 Born           2   2.1132042180115003E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7733022716036171     
 Born           1   4.8702461517136912E-002
 Born           2   2.1132042180438412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7267851579501983     
 Born           1   5.3104249815717881E-002
 Born           2   2.1960482517153492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8814485196926705     
 Born           1   4.8702461511974764E-002
 Born           2   2.1132042173454985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7733022716165978     
 Born           1   4.8702461517133915E-002
 Born           2   2.1132042179541509E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3651956099102418     
 Born           1   4.8702461511975034E-002
 Born           2   2.1132042173835651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8918537941267664     
 Born           1   5.3104249815727762E-002
 Born           2   2.1960482516848316E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   366.11558616270850     
 Born           1   1.1924451347552754E-003
 Born           2   1.9747759984313381E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.67229990907862     
 Born           1   5.3104249815724411E-002
 Born           2   2.1960482516465910E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8814485196925510     
 Born           1   4.8702461511971863E-002
 Born           2   2.1132042173413649E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3651956099219111     
 Born           1   4.8702461517135164E-002
 Born           2   2.1132042180257708E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.7733022716117777     
 Born           1   4.8702461511972280E-002
 Born           2   2.1132042173467076E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8918537941265776     
 Born           1   5.3104249815718756E-002
 Born           2   2.1960482517973111E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.7353990141953437     
 Born           1   4.8702461517140118E-002
 Born           2   2.1132042180115003E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.7733022716036171     
 Born           1   4.8702461517136912E-002
 Born           2   2.1132042180438412E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.7267851579501983     
 Born           1   5.3104249815717881E-002
 Born           2   2.1960482517153492E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8814485196926705     
 Born           1   4.8702461511974764E-002
 Born           2   2.1132042173454985E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.7733022716165978     
 Born           1   4.8702461517133915E-002
 Born           2   2.1132042179541509E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3651956099102418     
 Born           1   4.8702461511975034E-002
 Born           2   2.1132042173835651E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8918537941267664     
 Born           1   5.3104249815727762E-002
 Born           2   2.1960482516848316E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.55532381087136     
 Born           1   1.0784902998024030E-003
 Born           2   1.9034364578775781E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   338.87977200159520     
 Born           1   5.4406876588788025E-002
 Born           2   2.2523368359709416E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9548319821392890     
 Born           1   4.9919456497786764E-002
 Born           2   2.1673638563657433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4288426764863549     
 Born           1   4.9919456503069545E-002
 Born           2   2.1673638570235201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9203557115363949     
 Born           1   4.9919456497786244E-002
 Born           2   2.1673638563614320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9655237343117511     
 Born           1   5.4406876588784431E-002
 Born           2   2.2523368359615321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8628513110836264     
 Born           1   4.9919456503061531E-002
 Born           2   2.1673638569981747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9203557115281855     
 Born           1   4.9919456503062502E-002
 Born           2   2.1673638569948484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8539852282979767     
 Born           1   5.4406876588791661E-002
 Born           2   2.2523368359997435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9548319821394253     
 Born           1   4.9919456497781130E-002
 Born           2   2.1673638563820676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9203557115413945     
 Born           1   4.9919456503065084E-002
 Born           2   2.1673638569000259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4288426764743720     
 Born           1   4.9919456497778958E-002
 Born           2   2.1673638563369068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9655237343119434     
 Born           1   5.4406876588796789E-002
 Born           2   2.2523368360320714E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   365.54184170294650     
 Born           1   1.0784902998024030E-003
 Born           2   1.9034364578775781E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.87977200159520     
 Born           1   5.4406876588788025E-002
 Born           2   2.2523368359709416E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9548319821392890     
 Born           1   4.9919456497786764E-002
 Born           2   2.1673638563657433E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4288426764863549     
 Born           1   4.9919456503069545E-002
 Born           2   2.1673638570235201E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9203557115363949     
 Born           1   4.9919456497786244E-002
 Born           2   2.1673638563614320E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9655237343117511     
 Born           1   5.4406876588784431E-002
 Born           2   2.2523368359615321E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8628513110836264     
 Born           1   4.9919456503061531E-002
 Born           2   2.1673638569981747E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9203557115281855     
 Born           1   4.9919456503062502E-002
 Born           2   2.1673638569948484E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8539852282979767     
 Born           1   5.4406876588791661E-002
 Born           2   2.2523368359997435E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9548319821394253     
 Born           1   4.9919456497781130E-002
 Born           2   2.1673638563820676E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9203557115413945     
 Born           1   4.9919456503065084E-002
 Born           2   2.1673638569000259E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4288426764743720     
 Born           1   4.9919456497778958E-002
 Born           2   2.1673638563369068E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9655237343119434     
 Born           1   5.4406876588796789E-002
 Born           2   2.2523368360320714E-004
 end RHOVAL
10.11.2023 12:25:23:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:23:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.87760919
          p =  0.94842183
          d =  9.98475275
          ns   9.98475275
          -------------------
          TOT 11.80765027
   ==========================
      2   s =  0.71273132
          p =  0.71178733
          d =  9.54841854
          ns   9.54841854
          -------------------
          TOT 10.96878314
   ==========================
      3   s =  0.71273926
          p =  0.71176846
          d =  9.54842608
          ns   9.54842608
          -------------------
          TOT 10.96877966
   ==========================
      4   s =  0.71273926
          p =  0.71176846
          d =  9.54842608
          ns   9.54842608
          -------------------
          TOT 10.96877966
   ==========================
      5   s =  0.71273926
          p =  0.71176846
          d =  9.54842608
          ns   9.54842608
          -------------------
          TOT 10.96877966
   ==========================
      6   s =  0.71273132
          p =  0.71178733
          d =  9.54841854
          ns   9.54841854
          -------------------
          TOT 10.96878314
   ==========================
      7   s =  0.71273926
          p =  0.71176846
          d =  9.54842608
          ns   9.54842608
          -------------------
          TOT 10.96877966
   ==========================
      8   s =  0.71273926
          p =  0.71176846
          d =  9.54842608
          ns   9.54842608
          -------------------
          TOT 10.96877966
   ==========================
      9   s =  0.71273132
          p =  0.71178733
          d =  9.54841854
          ns   9.54841854
          -------------------
          TOT 10.96878314
   ==========================
     10   s =  0.71273926
          p =  0.71176846
          d =  9.54842608
          ns   9.54842608
          -------------------
          TOT 10.96877966
   ==========================
     11   s =  0.71273926
          p =  0.71176846
          d =  9.54842608
          ns   9.54842608
          -------------------
          TOT 10.96877966
   ==========================
     12   s =  0.71273926
          p =  0.71176846
          d =  9.54842608
          ns   9.54842608
          -------------------
          TOT 10.96877966
   ==========================
     13   s =  0.71273132
          p =  0.71178733
          d =  9.54841854
          ns   9.54841854
          -------------------
          TOT 10.96878314

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

10.11.2023 12:25:23:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:23:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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
10.11.2023 12:25:23:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:23:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.807650
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.192350

  Atom    2 charge in wigner seitz cell =   28.968783
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031217

  Atom    3 charge in wigner seitz cell =   28.968780
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031220

  Atom    4 charge in wigner seitz cell =   28.968780
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031220

  Atom    5 charge in wigner seitz cell =   28.968780
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031220

  Atom    6 charge in wigner seitz cell =   28.968783
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031217

  Atom    7 charge in wigner seitz cell =   28.968780
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031220

  Atom    8 charge in wigner seitz cell =   28.968780
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031220

  Atom    9 charge in wigner seitz cell =   28.968783
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031217

  Atom   10 charge in wigner seitz cell =   28.968780
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031220

  Atom   11 charge in wigner seitz cell =   28.968780
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031220

  Atom   12 charge in wigner seitz cell =   28.968780
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031220

  Atom   13 charge in wigner seitz cell =   28.968783
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.031217

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:25:23:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:23:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:23:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:23:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:25:23:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:23:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:23:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:23:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:25:24:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:24:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:24:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:24:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:24:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:24:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  8.8203D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.0074D-02
      rms-error for atom  2 :v+ + v- =  7.3800D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.8690D-02
      rms-error for atom  3 :v+ + v- =  7.3815D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.8708D-02
      rms-error for atom  4 :v+ + v- =  7.3815D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.8708D-02
      rms-error for atom  5 :v+ + v- =  7.3815D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.8708D-02
      rms-error for atom  6 :v+ + v- =  7.3800D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.8690D-02
      rms-error for atom  7 :v+ + v- =  7.3815D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.8708D-02
      rms-error for atom  8 :v+ + v- =  7.3815D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.8708D-02
      rms-error for atom  9 :v+ + v- =  7.3800D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.8690D-02
      rms-error for atom 10 :v+ + v- =  7.3815D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.8708D-02
      rms-error for atom 11 :v+ + v- =  7.3815D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.8708D-02
      rms-error for atom 12 :v+ + v- =  7.3815D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.8708D-02
      rms-error for atom 13 :v+ + v- =  7.3800D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.8690D-02
      ITERATION   4 average rms-error : v+ + v- =  2.9771D-02
10.11.2023 12:25:24:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:24:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.0353705423516842E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   5.9648651143291997E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.5800620655454728E-017
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.8876496586507661E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.4962005979036854E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   5.0644116526625912E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.5366539333240695E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.6457205378190493E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   9.6868336712569473E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.5443053163680730E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.1558154403319117E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   5.3895915331844737E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   6.1335888603257169E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   6.0496470969264277E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.1130527002004107E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.0899106450834407E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.4650275822997582E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.5699148772802955E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.1538124465140024E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.1915292152243261E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.0190836832471464E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.0826228035155092E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.2531308690859447E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.0418670167013906E-016
 cutting pot. ispin           1 iatom           2 ilm           8 rms   8.2830017767409269E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.1516472030077152E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.4368555642655306E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   4.8739598345508341E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.6790172295138885E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.3813291220649732E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.6790172295235293E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.6947688839637668E-018
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.4368555642311473E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.1276256806339502E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.2750684078137242E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.6068944682024490E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.1274424123933298E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.1941070755486446E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   7.1968734641524245E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   9.2656935441330013E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.6340164569191108E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   7.5248659977447872E-018
 cutting pot. ispin           1 iatom           3 ilm           6 rms   4.0788713064416767E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.4904987286589536E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.5358004050299634E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.3043149947673086E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.6267725052814349E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.0586291597856199E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.2979528360537929E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.1103530006570584E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.8426134212648641E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.0870971522312750E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.4934492211868914E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.6404035154580826E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   7.6488615547523245E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.0829995154647470E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2739021627641701E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   3.0446143175971122E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.3737717869621162E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.9193939847349886E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.0374235993135016E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.4904987286498582E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   7.8222467766207970E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.5358004050287936E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.0870971522310321E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.2417936717092617E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.1103530006606330E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.2979528360462621E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.4953891619816071E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.8426134212478118E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.6152650093748181E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   6.3921295383756597E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.3737717869754052E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   4.9221591202187541E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2739021629212368E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.9213677289013518E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   3.0446143175966801E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   9.5872404807892220E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   8.7250699097428187E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.4066841419692482E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.1512332618645790E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.4904987286613573E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.5358004050297824E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.0705449048769097E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.1071065847807090E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.0532311271477613E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.2979528360539881E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.1103530006574205E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.8426134212648370E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.0870971522307958E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   4.0112058524206599E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.5802039947280313E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.6131736679033907E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   6.8681653446249208E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2739021627642289E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   3.0446143175970780E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.3737717869620766E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.2157458482089847E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.5141422606770092E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.9405564793217904E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.9894666578594682E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.4368555642656607E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.0306117345804780E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.6790172295142518E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.6639678240411233E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.6790172295238556E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   7.5770438060141586E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.4368555642310389E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   3.1210057147413264E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.2703906225001346E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.6068944682024159E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.9902632125870316E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   7.9229493903772086E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.0942757967615839E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.5217358537488567E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.4687856354493826E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   7.3453565596085489E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.4904987286504914E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   8.5297062888941965E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.5358004050278547E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.0870971522303946E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.4421016010619345E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.1103530006609344E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.2979528360467326E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.9672834882158237E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.8426134212479137E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.0931668561315540E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.1846296089347433E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.3737717869753347E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.0455265399672130E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2739021629212748E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.9085422742461539E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   3.0446143175965414E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   7.8665818993793283E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   6.9328375340081985E-017
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.9023590257425112E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.4904987286483165E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.5958581429432007E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.5358004050287426E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.0870971522311254E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.0264751520111376E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.1103530006607642E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.2979528360462111E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.8689648005200498E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.8426134212473033E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.3810144684869147E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.6277602284639018E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.3737717869753965E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.3718636330439763E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2739021629212019E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.9196249952523290E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   3.0446143175965088E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   9.8683719987819745E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0819178387143566E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   7.1448010951772659E-017
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.0699046344660692E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.2582057399640059E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.4368555642654222E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.7566719262102095E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.6790172295138289E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.2135047760707515E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.6790172295235390E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.5449129228780030E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.4368555642310953E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.1238351971557679E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.2497938018765470E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.6068944682023774E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   5.5093928845526498E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.9409567218630663E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.0642511385459007E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   4.8243180440330073E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.8661464760752362E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   8.8337212025143606E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   6.0638933869881668E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.4904987286591271E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.5358004050299830E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.9427087037990195E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.2928790421411832E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.4016979900538907E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.2979528360535078E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.1103530006569294E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.8426134212652143E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.0870971522310961E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.6487494012364849E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.2300086210097810E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.0804237789722805E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.9865380289552668E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2739021627642115E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   3.0446143175972824E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.3737717869621845E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   6.2506750157847835E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.9957635037721882E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.4904987286501239E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.4958356249653903E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.5358004050287274E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.0870971522312218E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.1700120829641959E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.1103530006609128E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.2979528360468031E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.9718664792318537E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.8426134212476047E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.5710493500224535E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.6586925264896551E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.3737717869753385E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   3.6605513543287243E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2739021629212550E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.8402181318945833E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   3.0446143175966270E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.2997462415521728E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   5.4736078238890229E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.3455585444922956E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   6.0312087316640136E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.4904987286608586E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.5358004050302963E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   7.4036299894366044E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   7.8239080166073397E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.0816128936817472E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.2979528360536791E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.1103530006574813E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.8426134212655157E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.0870971522310061E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   3.5090959599483429E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.4130067912605036E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.4847871941154156E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.9769291551970660E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2739021627642714E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   3.0446143175973681E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.3737717869620923E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   6.8539610423735587E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   6.5848784205140137E-017
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.4884777186410341E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   8.7866209483419875E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.4368555642655956E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.8831144751092348E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.6790172295139753E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.8615795304237544E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.6790172295237906E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.1109538004083517E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.4368555642311115E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.1172978107158270E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.2230645929487279E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.6068944682024148E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.8377185712806080E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   9.4675996686551688E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.2810855260128872E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.8340035299635856E-017
10.11.2023 12:25:24:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:24:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:25:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:25:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.30224124 p =  -471.94481430

       valence  contribution :  s =    -0.42045357 p =    -0.28433904
                                d =    -5.38190483
                                ns      0.00122556
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2061.33252742
                                   band energy per atom :   -6.0854718809

     coulomb  contribution :   0   1543.46314858  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000258
     --------------------------------------------------------------------
     tot. coulomb contribution :   1543.46314600

     ex.-cor. contribution :   0   -137.88404501  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00167798
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.88236703

     eff. pot. contribution     :  -2935.92791242
     total double counting contribution                 :  -1530.34713344

   Total contribution of atom  1 = -3591.67966087
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19194138 p =  -429.06284434

       valence  contribution :  s =    -0.28587561 p =    -0.20062241
                                d =    -1.87912677
                                ns      0.00149389
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61891662
                                   band energy per atom :   -2.3641308919

     coulomb  contribution :   0   1423.39451861  1     -0.00032270
                               2      0.00000370  3      0.00000901
                               4      0.00003249
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39424112

     ex.-cor. contribution :   0   -130.09280832  1     -0.00013591
                               2     -0.00000999  3      0.00000020
                               4      0.00205273
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09090130

     eff. pot. contribution     :  -2703.16191189
     total double counting contribution                 :  -1409.85857207

   Total contribution of atom  2 = -3309.47748869
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19192471 p =  -429.06281461

       valence  contribution :  s =    -0.28586861 p =    -0.20060603
                                d =    -1.87910892
                                ns      0.00149407
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61882883
                                   band energy per atom :   -2.3640894969

     coulomb  contribution :   0   1423.39532783  1     -0.00032274
                               2      0.00000457  3      0.00000897
                               4      0.00003254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39505116

     ex.-cor. contribution :   0   -130.09283316  1     -0.00013603
                               2     -0.00001030  3      0.00000020
                               4      0.00205279
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09092649

     eff. pot. contribution     :  -2703.16274636
     total double counting contribution                 :  -1409.85862169

   Total contribution of atom  3 = -3309.47745052
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19192471 p =  -429.06281461

       valence  contribution :  s =    -0.28586861 p =    -0.20060603
                                d =    -1.87910892
                                ns      0.00149407
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61882883
                                   band energy per atom :   -2.3640894969

     coulomb  contribution :   0   1423.39532783  1     -0.00032274
                               2      0.00000457  3      0.00000897
                               4      0.00003254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39505116

     ex.-cor. contribution :   0   -130.09283316  1     -0.00013603
                               2     -0.00001030  3      0.00000020
                               4      0.00205279
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09092649

     eff. pot. contribution     :  -2703.16274636
     total double counting contribution                 :  -1409.85862169

   Total contribution of atom  4 = -3309.47745052
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19192471 p =  -429.06281461

       valence  contribution :  s =    -0.28586861 p =    -0.20060603
                                d =    -1.87910892
                                ns      0.00149407
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61882883
                                   band energy per atom :   -2.3640894969

     coulomb  contribution :   0   1423.39532783  1     -0.00032274
                               2      0.00000457  3      0.00000897
                               4      0.00003254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39505116

     ex.-cor. contribution :   0   -130.09283316  1     -0.00013603
                               2     -0.00001030  3      0.00000020
                               4      0.00205279
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09092649

     eff. pot. contribution     :  -2703.16274636
     total double counting contribution                 :  -1409.85862169

   Total contribution of atom  5 = -3309.47745052
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19194138 p =  -429.06284434

       valence  contribution :  s =    -0.28587561 p =    -0.20062241
                                d =    -1.87912677
                                ns      0.00149389
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61891662
                                   band energy per atom :   -2.3641308919

     coulomb  contribution :   0   1423.39451861  1     -0.00032270
                               2      0.00000370  3      0.00000901
                               4      0.00003249
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39424112

     ex.-cor. contribution :   0   -130.09280832  1     -0.00013591
                               2     -0.00000999  3      0.00000020
                               4      0.00205273
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09090130

     eff. pot. contribution     :  -2703.16191189
     total double counting contribution                 :  -1409.85857207

   Total contribution of atom  6 = -3309.47748869
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19192471 p =  -429.06281461

       valence  contribution :  s =    -0.28586861 p =    -0.20060603
                                d =    -1.87910892
                                ns      0.00149407
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61882883
                                   band energy per atom :   -2.3640894969

     coulomb  contribution :   0   1423.39532783  1     -0.00032274
                               2      0.00000457  3      0.00000897
                               4      0.00003254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39505116

     ex.-cor. contribution :   0   -130.09283316  1     -0.00013603
                               2     -0.00001030  3      0.00000020
                               4      0.00205279
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09092649

     eff. pot. contribution     :  -2703.16274636
     total double counting contribution                 :  -1409.85862169

   Total contribution of atom  7 = -3309.47745052
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19192471 p =  -429.06281461

       valence  contribution :  s =    -0.28586861 p =    -0.20060603
                                d =    -1.87910892
                                ns      0.00149407
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61882883
                                   band energy per atom :   -2.3640894969

     coulomb  contribution :   0   1423.39532783  1     -0.00032274
                               2      0.00000457  3      0.00000897
                               4      0.00003254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39505116

     ex.-cor. contribution :   0   -130.09283316  1     -0.00013603
                               2     -0.00001030  3      0.00000020
                               4      0.00205279
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09092649

     eff. pot. contribution     :  -2703.16274636
     total double counting contribution                 :  -1409.85862169

   Total contribution of atom  8 = -3309.47745052
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19194138 p =  -429.06284434

       valence  contribution :  s =    -0.28587561 p =    -0.20062241
                                d =    -1.87912677
                                ns      0.00149389
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61891662
                                   band energy per atom :   -2.3641308919

     coulomb  contribution :   0   1423.39451861  1     -0.00032270
                               2      0.00000370  3      0.00000901
                               4      0.00003249
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39424112

     ex.-cor. contribution :   0   -130.09280832  1     -0.00013591
                               2     -0.00000999  3      0.00000020
                               4      0.00205273
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09090130

     eff. pot. contribution     :  -2703.16191189
     total double counting contribution                 :  -1409.85857207

   Total contribution of atom  9 = -3309.47748869
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19192471 p =  -429.06281461

       valence  contribution :  s =    -0.28586861 p =    -0.20060603
                                d =    -1.87910892
                                ns      0.00149407
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61882883
                                   band energy per atom :   -2.3640894969

     coulomb  contribution :   0   1423.39532783  1     -0.00032274
                               2      0.00000457  3      0.00000897
                               4      0.00003254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39505116

     ex.-cor. contribution :   0   -130.09283316  1     -0.00013603
                               2     -0.00001030  3      0.00000020
                               4      0.00205279
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09092649

     eff. pot. contribution     :  -2703.16274636
     total double counting contribution                 :  -1409.85862169

   Total contribution of atom 10 = -3309.47745052
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19192471 p =  -429.06281461

       valence  contribution :  s =    -0.28586861 p =    -0.20060603
                                d =    -1.87910892
                                ns      0.00149407
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61882883
                                   band energy per atom :   -2.3640894969

     coulomb  contribution :   0   1423.39532783  1     -0.00032274
                               2      0.00000457  3      0.00000897
                               4      0.00003254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39505116

     ex.-cor. contribution :   0   -130.09283316  1     -0.00013603
                               2     -0.00001030  3      0.00000020
                               4      0.00205279
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09092649

     eff. pot. contribution     :  -2703.16274636
     total double counting contribution                 :  -1409.85862169

   Total contribution of atom 11 = -3309.47745052
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19192471 p =  -429.06281461

       valence  contribution :  s =    -0.28586861 p =    -0.20060603
                                d =    -1.87910892
                                ns      0.00149407
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61882883
                                   band energy per atom :   -2.3640894969

     coulomb  contribution :   0   1423.39532783  1     -0.00032274
                               2      0.00000457  3      0.00000897
                               4      0.00003254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39505116

     ex.-cor. contribution :   0   -130.09283316  1     -0.00013603
                               2     -0.00001030  3      0.00000020
                               4      0.00205279
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09092649

     eff. pot. contribution     :  -2703.16274636
     total double counting contribution                 :  -1409.85862169

   Total contribution of atom 12 = -3309.47745052
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.19194138 p =  -429.06284434

       valence  contribution :  s =    -0.28587561 p =    -0.20062241
                                d =    -1.87912677
                                ns      0.00149389
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.61891662
                                   band energy per atom :   -2.3641308919

     coulomb  contribution :   0   1423.39451861  1     -0.00032270
                               2      0.00000370  3      0.00000901
                               4      0.00003249
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.39424112

     ex.-cor. contribution :   0   -130.09280832  1     -0.00013591
                               2     -0.00000999  3      0.00000020
                               4      0.00205273
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09090130

     eff. pot. contribution     :  -2703.16191189
     total double counting contribution                 :  -1409.85857207

   Total contribution of atom 13 = -3309.47748869
                                   sum of band energies :  -34.4547114235
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.40921975
                                eV  :  -589204.73676210
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:25:25:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:25:25:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1186.0181813948973     
 Born           1   1.9976599413601470E-002
 Born           2   2.6084259389393421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.66874296837476     
 Born           1   4.5851626604871874E-002
 Born           2   1.3287878579195563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9395686269381516     
 Born           1   4.3053355467749070E-002
 Born           2   1.2151928984281244E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9393483077235674     
 Born           1   4.3053355468108644E-002
 Born           2   1.2151928987568049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.875141562208123     
 Born           1   4.3053355467759090E-002
 Born           2   1.2151928984521784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9400854813182287     
 Born           1   4.5851626604875004E-002
 Born           2   1.3287878578042842E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.875102158469366     
 Born           1   4.3053355468098430E-002
 Born           2   1.2151928987619756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.875141562201120     
 Born           1   4.3053355468108949E-002
 Born           2   1.2151928987445866E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.875438010311946     
 Born           1   4.5851626604883372E-002
 Born           2   1.3287878577846694E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9395686269383097     
 Born           1   4.3053355467771427E-002
 Born           2   1.2151928983553982E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.875141562204679     
 Born           1   4.3053355468067010E-002
 Born           2   1.2151928987793833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9393483077223967     
 Born           1   4.3053355467764724E-002
 Born           2   1.2151928983837083E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9400854813182820     
 Born           1   4.5851626604862368E-002
 Born           2   1.3287878576956699E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1236.7992984938303     
 Born           1   1.9976599413601470E-002
 Born           2   2.6084259389393421E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.66874296837476     
 Born           1   4.5851626604871874E-002
 Born           2   1.3287878579195563E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9395686269381516     
 Born           1   4.3053355467749070E-002
 Born           2   1.2151928984281244E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9393483077235674     
 Born           1   4.3053355468108644E-002
 Born           2   1.2151928987568049E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.875141562208123     
 Born           1   4.3053355467759090E-002
 Born           2   1.2151928984521784E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9400854813182287     
 Born           1   4.5851626604875004E-002
 Born           2   1.3287878578042842E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.875102158469366     
 Born           1   4.3053355468098430E-002
 Born           2   1.2151928987619756E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.875141562201120     
 Born           1   4.3053355468108949E-002
 Born           2   1.2151928987445866E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.875438010311946     
 Born           1   4.5851626604883372E-002
 Born           2   1.3287878577846694E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9395686269383097     
 Born           1   4.3053355467771427E-002
 Born           2   1.2151928983553982E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.875141562204679     
 Born           1   4.3053355468067010E-002
 Born           2   1.2151928987793833E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9393483077223967     
 Born           1   4.3053355467764724E-002
 Born           2   1.2151928983837083E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9400854813182820     
 Born           1   4.5851626604862368E-002
 Born           2   1.3287878576956699E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   105.92258054056603     
 Born           1   1.9339357261902571E-002
 Born           2   2.5151721829843477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.06196307843950     
 Born           1   4.5419976155154244E-002
 Born           2   1.3147495713977114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9247441464575417     
 Born           1   4.2650046517673519E-002
 Born           2   1.2022126889737321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9245243876243938     
 Born           1   4.2650046518001958E-002
 Born           2   1.2022126892585966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.845505271453135     
 Born           1   4.2650046517681284E-002
 Born           2   1.2022126890583481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9252598654254358     
 Born           1   4.5419976155164195E-002
 Born           2   1.3147495711022340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.845466355396848     
 Born           1   4.2650046518005844E-002
 Born           2   1.2022126893306110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.845505271446154     
 Born           1   4.2650046517990321E-002
 Born           2   1.2022126893753100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.845801144895782     
 Born           1   4.5419976155164667E-002
 Born           2   1.3147495710773602E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9247441464576971     
 Born           1   4.2650046517665026E-002
 Born           2   1.2022126890234421E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.845505271449689     
 Born           1   4.2650046518003179E-002
 Born           2   1.2022126894795961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9245243876232232     
 Born           1   4.2650046517660224E-002
 Born           2   1.2022126888639354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9252598654254749     
 Born           1   4.5419976155151469E-002
 Born           2   1.3147495712715490E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1215.5033833113521     
 Born           1   1.9339357261902571E-002
 Born           2   2.5151721829843477E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.06196307843950     
 Born           1   4.5419976155154244E-002
 Born           2   1.3147495713977114E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9247441464575417     
 Born           1   4.2650046517673519E-002
 Born           2   1.2022126889737321E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9245243876243938     
 Born           1   4.2650046518001958E-002
 Born           2   1.2022126892585966E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.845505271453135     
 Born           1   4.2650046517681284E-002
 Born           2   1.2022126890583481E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9252598654254358     
 Born           1   4.5419976155164195E-002
 Born           2   1.3147495711022340E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.845466355396848     
 Born           1   4.2650046518005844E-002
 Born           2   1.2022126893306110E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.845505271446154     
 Born           1   4.2650046517990321E-002
 Born           2   1.2022126893753100E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.845801144895782     
 Born           1   4.5419976155164667E-002
 Born           2   1.3147495710773602E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9247441464576971     
 Born           1   4.2650046517665026E-002
 Born           2   1.2022126890234421E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.845505271449689     
 Born           1   4.2650046518003179E-002
 Born           2   1.2022126894795961E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9245243876232232     
 Born           1   4.2650046517660224E-002
 Born           2   1.2022126888639354E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9252598654254749     
 Born           1   4.5419976155151469E-002
 Born           2   1.3147495712715490E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   80.549906787779932     
 Born           1   1.8161688922984250E-002
 Born           2   2.3431804761004496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   106.56611633843966     
 Born           1   4.4514275277650533E-002
 Born           2   1.2854604341295625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8950460443109751     
 Born           1   4.1804334778356364E-002
 Born           2   1.1750301777985519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8948274105256031     
 Born           1   4.1804334778669655E-002
 Born           2   1.1750301781242268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.786133056962321     
 Born           1   4.1804334778360389E-002
 Born           2   1.1750301777474469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8955594903720101     
 Born           1   4.4514275277654378E-002
 Born           2   1.2854604339821254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.786095016908460     
 Born           1   4.1804334778670973E-002
 Born           2   1.1750301781437880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.786133056955380     
 Born           1   4.1804334778670904E-002
 Born           2   1.1750301781591104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.786427783311627     
 Born           1   4.4514275277646634E-002
 Born           2   1.2854604339904830E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8950460443111261     
 Born           1   4.1804334778367300E-002
 Born           2   1.1750301778224633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.786133056958901     
 Born           1   4.1804334778669523E-002
 Born           2   1.1750301782283871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8948274105244485     
 Born           1   4.1804334778369305E-002
 Born           2   1.1750301777815017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8955594903720554     
 Born           1   4.4514275277659381E-002
 Born           2   1.2854604340008618E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1176.7405919679934     
 Born           1   1.8161688922984250E-002
 Born           2   2.3431804761004496E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   106.56611633843966     
 Born           1   4.4514275277650533E-002
 Born           2   1.2854604341295625E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8950460443109751     
 Born           1   4.1804334778356364E-002
 Born           2   1.1750301777985519E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8948274105256031     
 Born           1   4.1804334778669655E-002
 Born           2   1.1750301781242268E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.786133056962321     
 Born           1   4.1804334778360389E-002
 Born           2   1.1750301777474469E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8955594903720101     
 Born           1   4.4514275277654378E-002
 Born           2   1.2854604339821254E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.786095016908460     
 Born           1   4.1804334778670973E-002
 Born           2   1.1750301781437880E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.786133056955380     
 Born           1   4.1804334778670904E-002
 Born           2   1.1750301781591104E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.786427783311627     
 Born           1   4.4514275277646634E-002
 Born           2   1.2854604339904830E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8950460443111261     
 Born           1   4.1804334778367300E-002
 Born           2   1.1750301778224633E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.786133056958901     
 Born           1   4.1804334778669523E-002
 Born           2   1.1750301782283871E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8948274105244485     
 Born           1   4.1804334778369305E-002
 Born           2   1.1750301777815017E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8955594903720554     
 Born           1   4.4514275277659381E-002
 Born           2   1.2854604340008618E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   93.017867423901194     
 Born           1   1.7780942238551714E-002
 Born           2   2.2879360129315704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   102.71965367264484     
 Born           1   4.4191312998152071E-002
 Born           2   1.2752899291072059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8806394974826199     
 Born           1   4.1502447613497563E-002
 Born           2   1.1656654289094546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8804213430207097     
 Born           1   4.1502447613804810E-002
 Born           2   1.1656654294480889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.757329618025551     
 Born           1   4.1502447613500942E-002
 Born           2   1.1656654288834856E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8811517727819398     
 Born           1   4.4191312998142260E-002
 Born           2   1.2752899290672815E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.757291715201939     
 Born           1   4.1502447613813179E-002
 Born           2   1.1656654293615885E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.757329618018622     
 Born           1   4.1502447613802160E-002
 Born           2   1.1656654293926662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.757623653202197     
 Born           1   4.4191312998143391E-002
 Born           2   1.2752899290473433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8806394974827683     
 Born           1   4.1502447613482332E-002
 Born           2   1.1656654290418401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.757329618022156     
 Born           1   4.1502447613787533E-002
 Born           2   1.1656654291152353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8804213430195649     
 Born           1   4.1502447613507527E-002
 Born           2   1.1656654289741845E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8811517727819913     
 Born           1   4.4191312998148304E-002
 Born           2   1.2752899289720162E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.6365512676314     
 Born           1   1.7780942238551714E-002
 Born           2   2.2879360129315704E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   102.71965367264484     
 Born           1   4.4191312998152071E-002
 Born           2   1.2752899291072059E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8806394974826199     
 Born           1   4.1502447613497563E-002
 Born           2   1.1656654289094546E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8804213430207097     
 Born           1   4.1502447613804810E-002
 Born           2   1.1656654294480889E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.757329618025551     
 Born           1   4.1502447613500942E-002
 Born           2   1.1656654288834856E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8811517727819398     
 Born           1   4.4191312998142260E-002
 Born           2   1.2752899290672815E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.757291715201939     
 Born           1   4.1502447613813179E-002
 Born           2   1.1656654293615885E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.757329618018622     
 Born           1   4.1502447613802160E-002
 Born           2   1.1656654293926662E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.757623653202197     
 Born           1   4.4191312998143391E-002
 Born           2   1.2752899290473433E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8806394974827683     
 Born           1   4.1502447613482332E-002
 Born           2   1.1656654290418401E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.757329618022156     
 Born           1   4.1502447613787533E-002
 Born           2   1.1656654291152353E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8804213430195649     
 Born           1   4.1502447613507527E-002
 Born           2   1.1656654289741845E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8811517727819913     
 Born           1   4.4191312998148304E-002
 Born           2   1.2752899289720162E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   103.35804487165440     
 Born           1   1.7821289071601118E-002
 Born           2   2.2963099737494349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   104.27198855799161     
 Born           1   4.4257653310079685E-002
 Born           2   1.2786090993086347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8638608638520511     
 Born           1   4.1562764244353900E-002
 Born           2   1.1691081277549257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8636430592282940     
 Born           1   4.1562764244679765E-002
 Born           2   1.1691081280130249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.723777519226882     
 Born           1   4.1562764244340022E-002
 Born           2   1.1691081276703804E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8643715620345667     
 Born           1   4.4257653310060180E-002
 Born           2   1.2786090992572744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.723738879514599     
 Born           1   4.1562764244669211E-002
 Born           2   1.1691081279315029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.723777519219961     
 Born           1   4.1562764244670918E-002
 Born           2   1.1691081280869964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.724070327057847     
 Born           1   4.4257653310057897E-002
 Born           2   1.2786090993379824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8638608638522065     
 Born           1   4.1562764244350486E-002
 Born           2   1.1691081277422942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.723777519223484     
 Born           1   4.1562764244661397E-002
 Born           2   1.1691081280019000E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8636430592271624     
 Born           1   4.1562764244353997E-002
 Born           2   1.1691081277624003E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8643715620346164     
 Born           1   4.4257653310075432E-002
 Born           2   1.2786090992702708E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1161.3178514938361     
 Born           1   1.7821289071601118E-002
 Born           2   2.2963099737494349E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   104.27198855799161     
 Born           1   4.4257653310079685E-002
 Born           2   1.2786090993086347E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8638608638520511     
 Born           1   4.1562764244353900E-002
 Born           2   1.1691081277549257E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8636430592282940     
 Born           1   4.1562764244679765E-002
 Born           2   1.1691081280130249E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.723777519226882     
 Born           1   4.1562764244340022E-002
 Born           2   1.1691081276703804E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8643715620345667     
 Born           1   4.4257653310060180E-002
 Born           2   1.2786090992572744E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.723738879514599     
 Born           1   4.1562764244669211E-002
 Born           2   1.1691081279315029E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.723777519219961     
 Born           1   4.1562764244670918E-002
 Born           2   1.1691081280869964E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.724070327057847     
 Born           1   4.4257653310057897E-002
 Born           2   1.2786090993379824E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8638608638522065     
 Born           1   4.1562764244350486E-002
 Born           2   1.1691081277422942E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.723777519223484     
 Born           1   4.1562764244661397E-002
 Born           2   1.1691081280019000E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8636430592271624     
 Born           1   4.1562764244353997E-002
 Born           2   1.1691081277624003E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8643715620346164     
 Born           1   4.4257653310075432E-002
 Born           2   1.2786090992702708E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   105.66029698299961     
 Born           1   1.7895168775998501E-002
 Born           2   2.3116175536737662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   107.13623128080782     
 Born           1   4.4379741731884560E-002
 Born           2   1.2846716002576071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8340316972689967     
 Born           1   4.1673833398070244E-002
 Born           2   1.1753884541981373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8338145155778340     
 Born           1   4.1673833398408876E-002
 Born           2   1.1753884543405582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.664128388007589     
 Born           1   4.1673833398064901E-002
 Born           2   1.1753884541242405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8345395914828071     
 Born           1   4.4379741731882638E-002
 Born           2   1.2846716003747397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.664088439901176     
 Born           1   4.1673833398414344E-002
 Born           2   1.1753884544095680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.664128388000700     
 Born           1   4.1673833398407592E-002
 Born           2   1.1753884544377605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.664419014684068     
 Born           1   4.4379741731883825E-002
 Born           2   1.2846716004293333E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8340316972691442     
 Born           1   4.1673833398089506E-002
 Born           2   1.1753884540184686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.664128388004233     
 Born           1   4.1673833398384590E-002
 Born           2   1.1753884544385707E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8338145155767158     
 Born           1   4.1673833398079368E-002
 Born           2   1.1753884541294387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8345395914828604     
 Born           1   4.4379741731882645E-002
 Born           2   1.2846716003237611E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1157.1991625479952     
 Born           1   1.7895168775998501E-002
 Born           2   2.3116175536737662E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   107.13623128080782     
 Born           1   4.4379741731884560E-002
 Born           2   1.2846716002576071E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8340316972689967     
 Born           1   4.1673833398070244E-002
 Born           2   1.1753884541981373E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8338145155778340     
 Born           1   4.1673833398408876E-002
 Born           2   1.1753884543405582E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.664128388007589     
 Born           1   4.1673833398064901E-002
 Born           2   1.1753884541242405E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8345395914828071     
 Born           1   4.4379741731882638E-002
 Born           2   1.2846716003747397E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.664088439901176     
 Born           1   4.1673833398414344E-002
 Born           2   1.1753884544095680E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.664128388000700     
 Born           1   4.1673833398407592E-002
 Born           2   1.1753884544377605E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.664419014684068     
 Born           1   4.4379741731883825E-002
 Born           2   1.2846716004293333E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8340316972691442     
 Born           1   4.1673833398089506E-002
 Born           2   1.1753884540184686E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.664128388004233     
 Born           1   4.1673833398384590E-002
 Born           2   1.1753884544385707E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8338145155767158     
 Born           1   4.1673833398079368E-002
 Born           2   1.1753884541294387E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8345395914828604     
 Born           1   4.4379741731882645E-002
 Born           2   1.2846716003237611E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   109.58971667480186     
 Born           1   1.8004662066134689E-002
 Born           2   2.3342621534373503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   111.44015614259922     
 Born           1   4.4562326700589606E-002
 Born           2   1.2936365900774325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7917452593096703     
 Born           1   4.1840085721214199E-002
 Born           2   1.1846581634326517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7915289628154039     
 Born           1   4.1840085721566569E-002
 Born           2   1.1846581637778055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.579568585136712     
 Born           1   4.1840085721224579E-002
 Born           2   1.1846581635317869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7922491781599215     
 Born           1   4.4562326700557646E-002
 Born           2   1.2936365902850032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.579526785646136     
 Born           1   4.1840085721562580E-002
 Born           2   1.1846581636595112E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.579568585129843     
 Born           1   4.1840085721562080E-002
 Born           2   1.1846581637237917E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.579856121480391     
 Born           1   4.4562326700564397E-002
 Born           2   1.2936365901847791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7917452593098160     
 Born           1   4.1840085721221887E-002
 Born           2   1.1846581635275098E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.579568585133371     
 Born           1   4.1840085721541902E-002
 Born           2   1.1846581639664732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7915289628143070     
 Born           1   4.1840085721225447E-002
 Born           2   1.1846581634216093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7922491781599597     
 Born           1   4.4562326700560581E-002
 Born           2   1.2936365902696585E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1151.3589835076862     
 Born           1   1.8004662066134689E-002
 Born           2   2.3342621534373503E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   111.44015614259922     
 Born           1   4.4562326700589606E-002
 Born           2   1.2936365900774325E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7917452593096703     
 Born           1   4.1840085721214199E-002
 Born           2   1.1846581634326517E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7915289628154039     
 Born           1   4.1840085721566569E-002
 Born           2   1.1846581637778055E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.579568585136712     
 Born           1   4.1840085721224579E-002
 Born           2   1.1846581635317869E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7922491781599215     
 Born           1   4.4562326700557646E-002
 Born           2   1.2936365902850032E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.579526785646136     
 Born           1   4.1840085721562580E-002
 Born           2   1.1846581636595112E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.579568585129843     
 Born           1   4.1840085721562080E-002
 Born           2   1.1846581637237917E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.579856121480391     
 Born           1   4.4562326700564397E-002
 Born           2   1.2936365901847791E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7917452593098160     
 Born           1   4.1840085721221887E-002
 Born           2   1.1846581635275098E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.579568585133371     
 Born           1   4.1840085721541902E-002
 Born           2   1.1846581639664732E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7915289628143070     
 Born           1   4.1840085721225447E-002
 Born           2   1.1846581634216093E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7922491781599597     
 Born           1   4.4562326700560581E-002
 Born           2   1.2936365902696585E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   115.40712358568946     
 Born           1   1.8152349579651044E-002
 Born           2   2.3647793292143691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.37777747339059     
 Born           1   4.4812301441873717E-002
 Born           2   1.3057361794587672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7528646702638397     
 Born           1   4.2067951610913402E-002
 Born           2   1.1971388525206605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7376262513669536     
 Born           1   4.2067951611247378E-002
 Born           2   1.1971388528852586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.514313179867933     
 Born           1   4.2067951610911487E-002
 Born           2   1.1971388524587751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7614485235144262     
 Born           1   4.4812301441835220E-002
 Born           2   1.3057361797435725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.471733453953732     
 Born           1   4.2067951611252402E-002
 Born           2   1.1971388528668448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.514313179856448     
 Born           1   4.2067951611247011E-002
 Born           2   1.1971388528489625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.472061207793312     
 Born           1   4.4812301441838891E-002
 Born           2   1.3057361798222885E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7528646702639818     
 Born           1   4.2067951610913597E-002
 Born           2   1.1971388526253682E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.514313179870742     
 Born           1   4.2067951611232293E-002
 Born           2   1.1971388527228646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7376262513658904     
 Born           1   4.2067951610920112E-002
 Born           2   1.1971388525484625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7614485235146615     
 Born           1   4.4812301441849021E-002
 Born           2   1.3057361798044504E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1143.8846723207150     
 Born           1   1.8152349579651044E-002
 Born           2   2.3647793292143691E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.37777747339059     
 Born           1   4.4812301441873717E-002
 Born           2   1.3057361794587672E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7528646702638397     
 Born           1   4.2067951610913402E-002
 Born           2   1.1971388525206605E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7376262513669536     
 Born           1   4.2067951611247378E-002
 Born           2   1.1971388528852586E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.514313179867933     
 Born           1   4.2067951610911487E-002
 Born           2   1.1971388524587751E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7614485235144262     
 Born           1   4.4812301441835220E-002
 Born           2   1.3057361797435725E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.471733453953732     
 Born           1   4.2067951611252402E-002
 Born           2   1.1971388528668448E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.514313179856448     
 Born           1   4.2067951611247011E-002
 Born           2   1.1971388528489625E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.472061207793312     
 Born           1   4.4812301441838891E-002
 Born           2   1.3057361798222885E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7528646702639818     
 Born           1   4.2067951610913597E-002
 Born           2   1.1971388526253682E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.514313179870742     
 Born           1   4.2067951611232293E-002
 Born           2   1.1971388527228646E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7376262513658904     
 Born           1   4.2067951610920112E-002
 Born           2   1.1971388525484625E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7614485235146615     
 Born           1   4.4812301441849021E-002
 Born           2   1.3057361798044504E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   123.45057386238395     
 Born           1   1.8340682084433096E-002
 Born           2   2.4037645717467022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.22030686859576     
 Born           1   4.5138796020320185E-002
 Born           2   1.3212806929806557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7625505681538769     
 Born           1   4.2365944020237668E-002
 Born           2   1.2131275351215646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6731584567856173     
 Born           1   4.2365944020570680E-002
 Born           2   1.2131275352491246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.533751304236274     
 Born           1   4.2365944020247570E-002
 Born           2   1.2131275349971739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7712007509092160     
 Born           1   4.5138796020318270E-002
 Born           2   1.3212806931929913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.342812384273758     
 Born           1   4.2365944020580533E-002
 Born           2   1.2131275352429932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.533751304224740     
 Born           1   4.2365944020561937E-002
 Born           2   1.2131275352003248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.343138242520935     
 Born           1   4.5138796020322267E-002
 Born           2   1.3212806931833814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7625505681540217     
 Born           1   4.2365944020233123E-002
 Born           2   1.2131275350179184E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.533751304239125     
 Born           1   4.2365944020593113E-002
 Born           2   1.2131275351532478E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6731584567845870     
 Born           1   4.2365944020238806E-002
 Born           2   1.2131275350724547E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7712007509094496     
 Born           1   4.5138796020335076E-002
 Born           2   1.3212806931070645E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1134.8346381374392     
 Born           1   1.8340682084433096E-002
 Born           2   2.4037645717467022E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.22030686859576     
 Born           1   4.5138796020320185E-002
 Born           2   1.3212806929806557E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7625505681538769     
 Born           1   4.2365944020237668E-002
 Born           2   1.2131275351215646E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6731584567856173     
 Born           1   4.2365944020570680E-002
 Born           2   1.2131275352491246E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.533751304236274     
 Born           1   4.2365944020247570E-002
 Born           2   1.2131275349971739E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7712007509092160     
 Born           1   4.5138796020318270E-002
 Born           2   1.3212806931929913E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.342812384273758     
 Born           1   4.2365944020580533E-002
 Born           2   1.2131275352429932E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.533751304224740     
 Born           1   4.2365944020561937E-002
 Born           2   1.2131275352003248E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.343138242520935     
 Born           1   4.5138796020322267E-002
 Born           2   1.3212806931833814E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7625505681540217     
 Born           1   4.2365944020233123E-002
 Born           2   1.2131275350179184E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.533751304239125     
 Born           1   4.2365944020593113E-002
 Born           2   1.2131275351532478E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6731584567845870     
 Born           1   4.2365944020238806E-002
 Born           2   1.2131275350724547E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7712007509094496     
 Born           1   4.5138796020335076E-002
 Born           2   1.3212806931070645E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   134.14799131590811     
 Born           1   1.8570754067435934E-002
 Born           2   2.4517205449612447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   135.32743551508747     
 Born           1   4.5553263551194843E-002
 Born           2   1.3406640358722282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7768869353564831     
 Born           1   4.2744735402860987E-002
 Born           2   1.2330024041251562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5993496058950427     
 Born           1   4.2744735403191271E-002
 Born           2   1.2330024046938989E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.562507964111838     
 Born           1   4.2744735402868897E-002
 Born           2   1.2330024041506686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7856210447515899     
 Born           1   4.5553263551202268E-002
 Born           2   1.3406640359279911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.195211376770891     
 Born           1   4.2744735403194310E-002
 Born           2   1.2330024047011034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.562507964100226     
 Born           1   4.2744735403186705E-002
 Born           2   1.2330024046974122E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.195535060586618     
 Born           1   4.5553263551193150E-002
 Born           2   1.3406640359308898E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7768869353566252     
 Born           1   4.2744735402844562E-002
 Born           2   1.2330024042772169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.562507964114747     
 Born           1   4.2744735403178129E-002
 Born           2   1.2330024047463894E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5993496058940453     
 Born           1   4.2744735402860182E-002
 Born           2   1.2330024042121212E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7856210447518261     
 Born           1   4.5553263551188730E-002
 Born           2   1.3406640361190276E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1124.1764238748633     
 Born           1   1.8570754067435934E-002
 Born           2   2.4517205449612447E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   135.32743551508747     
 Born           1   4.5553263551194843E-002
 Born           2   1.3406640358722282E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7768869353564831     
 Born           1   4.2744735402860987E-002
 Born           2   1.2330024041251562E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5993496058950427     
 Born           1   4.2744735403191271E-002
 Born           2   1.2330024046938989E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.562507964111838     
 Born           1   4.2744735402868897E-002
 Born           2   1.2330024041506686E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7856210447515899     
 Born           1   4.5553263551202268E-002
 Born           2   1.3406640359279911E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.195211376770891     
 Born           1   4.2744735403194310E-002
 Born           2   1.2330024047011034E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.562507964100226     
 Born           1   4.2744735403186705E-002
 Born           2   1.2330024046974122E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.195535060586618     
 Born           1   4.5553263551193150E-002
 Born           2   1.3406640359308898E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7768869353566252     
 Born           1   4.2744735402844562E-002
 Born           2   1.2330024042772169E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.562507964114747     
 Born           1   4.2744735403178129E-002
 Born           2   1.2330024047463894E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5993496058940453     
 Born           1   4.2744735402860182E-002
 Born           2   1.2330024042121212E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7856210447518261     
 Born           1   4.5553263551188730E-002
 Born           2   1.3406640361190276E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   148.02411974801166     
 Born           1   1.8840024625411272E-002
 Born           2   2.5087564482744505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   148.15391514916161     
 Born           1   4.6069562431569733E-002
 Born           2   1.3643695756227693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7973209061920583     
 Born           1   4.3217230065729161E-002
 Born           2   1.2572292496698158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5175424022427517     
 Born           1   4.3217230066081122E-002
 Born           2   1.2572292498527743E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.603480097075039     
 Born           1   4.3217230065734739E-002
 Born           2   1.2572292497025763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8061592083506897     
 Born           1   4.6069562431570128E-002
 Born           2   1.3643695756603485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.031615556414561     
 Born           1   4.3217230066069728E-002
 Born           2   1.2572292498524745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.603480097063363     
 Born           1   4.3217230066084529E-002
 Born           2   1.2572292498533495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.031936825365660     
 Born           1   4.6069562431565014E-002
 Born           2   1.3643695755901207E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7973209061921995     
 Born           1   4.3217230065702543E-002
 Born           2   1.2572292494493525E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.603480097078016     
 Born           1   4.3217230066075654E-002
 Born           2   1.2572292498511437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5175424022417916     
 Born           1   4.3217230065714679E-002
 Born           2   1.2572292495786493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8061592083509197     
 Born           1   4.6069562431568442E-002
 Born           2   1.3643695755022464E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1111.6857924519959     
 Born           1   1.8840024625411272E-002
 Born           2   2.5087564482744505E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   148.15391514916161     
 Born           1   4.6069562431569733E-002
 Born           2   1.3643695756227693E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7973209061920583     
 Born           1   4.3217230065729161E-002
 Born           2   1.2572292496698158E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5175424022427517     
 Born           1   4.3217230066081122E-002
 Born           2   1.2572292498527743E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.603480097075039     
 Born           1   4.3217230065734739E-002
 Born           2   1.2572292497025763E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8061592083506897     
 Born           1   4.6069562431570128E-002
 Born           2   1.3643695756603485E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.031615556414561     
 Born           1   4.3217230066069728E-002
 Born           2   1.2572292498524745E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.603480097063363     
 Born           1   4.3217230066084529E-002
 Born           2   1.2572292498533495E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.031936825365660     
 Born           1   4.6069562431565014E-002
 Born           2   1.3643695755901207E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7973209061921995     
 Born           1   4.3217230065702543E-002
 Born           2   1.2572292494493525E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.603480097078016     
 Born           1   4.3217230066075654E-002
 Born           2   1.2572292498511437E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5175424022417916     
 Born           1   4.3217230065714679E-002
 Born           2   1.2572292495786493E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8061592083509197     
 Born           1   4.6069562431568442E-002
 Born           2   1.3643695755022464E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   165.68728326851317     
 Born           1   1.9138229168181212E-002
 Born           2   2.5740225596383877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   164.23853830127760     
 Born           1   4.6704005423590017E-002
 Born           2   1.3929756287433731E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8255078496159207     
 Born           1   4.3798604628049048E-002
 Born           2   1.2863676765755637E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4291264297275239     
 Born           1   4.3798604628386612E-002
 Born           2   1.2863676767884728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.659981583079190     
 Born           1   4.3798604628036926E-002
 Born           2   1.2863676764720275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8344737527689752     
 Born           1   4.6704005423597879E-002
 Born           2   1.3929756283653316E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.854803805717628     
 Born           1   4.3798604628385536E-002
 Born           2   1.2863676766677502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.659981583067372     
 Born           1   4.3798604628394799E-002
 Born           2   1.2863676768808355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.855122458648264     
 Born           1   4.6704005423596637E-002
 Born           2   1.3929756284274277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8255078496160619     
 Born           1   4.3798604628054696E-002
 Born           2   1.2863676765467315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.659981583082228     
 Born           1   4.3798604628401912E-002
 Born           2   1.2863676768235966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4291264297266126     
 Born           1   4.3798604628059019E-002
 Born           2   1.2863676765692702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8344737527692159     
 Born           1   4.6704005423599225E-002
 Born           2   1.3929756284796296E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.7871114244488     
 Born           1   1.9138229168181212E-002
 Born           2   2.5740225596383877E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   164.23853830127760     
 Born           1   4.6704005423590017E-002
 Born           2   1.3929756287433731E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8255078496159207     
 Born           1   4.3798604628049048E-002
 Born           2   1.2863676765755637E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4291264297275239     
 Born           1   4.3798604628386612E-002
 Born           2   1.2863676767884728E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.659981583079190     
 Born           1   4.3798604628036926E-002
 Born           2   1.2863676764720275E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8344737527689752     
 Born           1   4.6704005423597879E-002
 Born           2   1.3929756283653316E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.854803805717628     
 Born           1   4.3798604628385536E-002
 Born           2   1.2863676766677502E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.659981583067372     
 Born           1   4.3798604628394799E-002
 Born           2   1.2863676768808355E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.855122458648264     
 Born           1   4.6704005423596637E-002
 Born           2   1.3929756284274277E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8255078496160619     
 Born           1   4.3798604628054696E-002
 Born           2   1.2863676765467315E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.659981583082228     
 Born           1   4.3798604628401912E-002
 Born           2   1.2863676768235966E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4291264297266126     
 Born           1   4.3798604628059019E-002
 Born           2   1.2863676765692702E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8344737527692159     
 Born           1   4.6704005423599225E-002
 Born           2   1.3929756284796296E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   187.76487017200867     
 Born           1   1.9440447276401408E-002
 Born           2   2.6447073745521906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   184.14801124774175     
 Born           1   4.7475318047799524E-002
 Born           2   1.4271586705584858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8632847874774159     
 Born           1   4.4506262864396101E-002
 Born           2   1.3210753554932962E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3354386128799165     
 Born           1   4.4506262864771155E-002
 Born           2   1.3210753559598774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.735690072272430     
 Born           1   4.4506262864398190E-002
 Born           2   1.3210753555599136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8724053063892736     
 Born           1   4.7475318047778645E-002
 Born           2   1.4271586707134877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.667449731376880     
 Born           1   4.4506262864772064E-002
 Born           2   1.3210753559050417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.735690072260475     
 Born           1   4.4506262864767193E-002
 Born           2   1.3210753559753476E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.667765602686234     
 Born           1   4.7475318047783294E-002
 Born           2   1.4271586707450043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8632847874775633     
 Born           1   4.4506262864400438E-002
 Born           2   1.3210753555113980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.735690072275553     
 Born           1   4.4506262864772536E-002
 Born           2   1.3210753558884247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3354386128790576     
 Born           1   4.4506262864392243E-002
 Born           2   1.3210753554811086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8724053063895090     
 Born           1   4.7475318047781025E-002
 Born           2   1.4271586707075476E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1078.3175222016280     
 Born           1   1.9440447276401408E-002
 Born           2   2.6447073745521906E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   184.14801124774175     
 Born           1   4.7475318047799524E-002
 Born           2   1.4271586705584858E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8632847874774159     
 Born           1   4.4506262864396101E-002
 Born           2   1.3210753554932962E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3354386128799165     
 Born           1   4.4506262864771155E-002
 Born           2   1.3210753559598774E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.735690072272430     
 Born           1   4.4506262864398190E-002
 Born           2   1.3210753555599136E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8724053063892736     
 Born           1   4.7475318047778645E-002
 Born           2   1.4271586707134877E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.667449731376880     
 Born           1   4.4506262864772064E-002
 Born           2   1.3210753559050417E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.735690072260475     
 Born           1   4.4506262864767193E-002
 Born           2   1.3210753559753476E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.667765602686234     
 Born           1   4.7475318047783294E-002
 Born           2   1.4271586707450043E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8632847874775633     
 Born           1   4.4506262864400438E-002
 Born           2   1.3210753555113980E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.735690072275553     
 Born           1   4.4506262864772536E-002
 Born           2   1.3210753558884247E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3354386128790576     
 Born           1   4.4506262864392243E-002
 Born           2   1.3210753554811086E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8724053063895090     
 Born           1   4.7475318047781025E-002
 Born           2   1.4271586707075476E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   214.73102686318720     
 Born           1   1.9696536706355437E-002
 Born           2   2.7144292427639920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   208.32542659518379     
 Born           1   4.8404401595313291E-002
 Born           2   1.4676907524570329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9126200388705747     
 Born           1   4.5359607319524098E-002
 Born           2   1.3621069307911236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2376210444095666     
 Born           1   4.5359607319912530E-002
 Born           2   1.3621069311586437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.834546226454215     
 Born           1   4.5359607319522093E-002
 Born           2   1.3621069308844102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9219262120259950     
 Born           1   4.8404401595331235E-002
 Born           2   1.4676907523085403E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.471837398767281     
 Born           1   4.5359607319897265E-002
 Born           2   1.3621069311603836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.834546226442104     
 Born           1   4.5359607319902004E-002
 Born           2   1.3621069311725887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.472150347181241     
 Born           1   4.8404401595324671E-002
 Born           2   1.4676907523315371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9126200388707142     
 Born           1   4.5359607319521149E-002
 Born           2   1.3621069309262566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.834546226457430     
 Born           1   4.5359607319890666E-002
 Born           2   1.3621069312096825E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2376210444087477     
 Born           1   4.5359607319526901E-002
 Born           2   1.3621069308197384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9219262120262286     
 Born           1   4.8404401595339180E-002
 Born           2   1.4676907522884097E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1054.2313352338861     
 Born           1   1.9696536706355437E-002
 Born           2   2.7144292427639920E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   208.32542659518379     
 Born           1   4.8404401595313291E-002
 Born           2   1.4676907524570329E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9126200388705747     
 Born           1   4.5359607319524098E-002
 Born           2   1.3621069307911236E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2376210444095666     
 Born           1   4.5359607319912530E-002
 Born           2   1.3621069311586437E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.834546226454215     
 Born           1   4.5359607319522093E-002
 Born           2   1.3621069308844102E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9219262120259950     
 Born           1   4.8404401595331235E-002
 Born           2   1.4676907523085403E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.471837398767281     
 Born           1   4.5359607319897265E-002
 Born           2   1.3621069311603836E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.834546226442104     
 Born           1   4.5359607319902004E-002
 Born           2   1.3621069311725887E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.472150347181241     
 Born           1   4.8404401595324671E-002
 Born           2   1.4676907523315371E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9126200388707142     
 Born           1   4.5359607319521149E-002
 Born           2   1.3621069309262566E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.834546226457430     
 Born           1   4.5359607319890666E-002
 Born           2   1.3621069312096825E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2376210444087477     
 Born           1   4.5359607319526901E-002
 Born           2   1.3621069308197384E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9219262120262286     
 Born           1   4.8404401595339180E-002
 Born           2   1.4676907522884097E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   246.55066843565635     
 Born           1   1.9818431028957726E-002
 Born           2   2.7711363478691823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   236.77549840640441     
 Born           1   4.9513717635499298E-002
 Born           2   1.5154248138331546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9755206514523858     
 Born           1   4.6379457147731042E-002
 Born           2   1.4103015306457783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1790827224260632     
 Born           1   4.6379457148126906E-002
 Born           2   1.4103015310507194E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.960568460087837     
 Born           1   4.6379457147724075E-002
 Born           2   1.4103015304951821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9850478366259301     
 Born           1   4.9513717635474630E-002
 Born           2   1.5154248138964400E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.361021968855653     
 Born           1   4.6379457148117656E-002
 Born           2   1.4103015310778534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.960568460075516     
 Born           1   4.6379457148124435E-002
 Born           2   1.4103015310317144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.354435346620837     
 Born           1   4.9513717635471625E-002
 Born           2   1.5154248138635643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9755206514525359     
 Born           1   4.6379457147714506E-002
 Born           2   1.4103015307039799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.960568460091164     
 Born           1   4.6379457148113319E-002
 Born           2   1.4103015309767529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1790827224164770     
 Born           1   4.6379457147731375E-002
 Born           2   1.4103015306387364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9850478366261708     
 Born           1   4.9513717635468454E-002
 Born           2   1.5154248138455985E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1021.3828919185385     
 Born           1   1.9818431028957726E-002
 Born           2   2.7711363478691823E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   236.77549840640441     
 Born           1   4.9513717635499298E-002
 Born           2   1.5154248138331546E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.9755206514523858     
 Born           1   4.6379457147731042E-002
 Born           2   1.4103015306457783E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.1790827224260632     
 Born           1   4.6379457148126906E-002
 Born           2   1.4103015310507194E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.960568460087837     
 Born           1   4.6379457147724075E-002
 Born           2   1.4103015304951821E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.9850478366259301     
 Born           1   4.9513717635474630E-002
 Born           2   1.5154248138964400E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.361021968855653     
 Born           1   4.6379457148117656E-002
 Born           2   1.4103015310778534E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.960568460075516     
 Born           1   4.6379457148124435E-002
 Born           2   1.4103015310317144E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.354435346620837     
 Born           1   4.9513717635471625E-002
 Born           2   1.5154248138635643E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.9755206514525359     
 Born           1   4.6379457147714506E-002
 Born           2   1.4103015307039799E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.960568460091164     
 Born           1   4.6379457148113319E-002
 Born           2   1.4103015309767529E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.1790827224164770     
 Born           1   4.6379457147731375E-002
 Born           2   1.4103015306387364E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.9850478366261708     
 Born           1   4.9513717635468454E-002
 Born           2   1.5154248138455985E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   282.11735157312376     
 Born           1   1.9673883112371643E-002
 Born           2   2.7956294698173997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   268.56590216248537     
 Born           1   5.0825985500577021E-002
 Born           2   1.5712570416793301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0538675285742602     
 Born           1   4.7586825176010643E-002
 Born           2   1.4665483902014261E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2470259780592130     
 Born           1   4.7586825176454864E-002
 Born           2   1.4665483905316822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.117522938332387     
 Born           1   4.7586825176026686E-002
 Born           2   1.4665483900912701E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0636554421765840     
 Born           1   5.0825985500570048E-002
 Born           2   1.5712570415881493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.497034085158971     
 Born           1   4.7586825176464530E-002
 Born           2   1.4665483905828013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.117522938319802     
 Born           1   4.7586825176435026E-002
 Born           2   1.4665483905543987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.490233855356253     
 Born           1   5.0825985500566578E-002
 Born           2   1.5712570416353386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0538675285744077     
 Born           1   4.7586825176050465E-002
 Born           2   1.4665483901447961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.117522938335858     
 Born           1   4.7586825176459395E-002
 Born           2   1.4665483903826348E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2470259780492636     
 Born           1   4.7586825176012031E-002
 Born           2   1.4665483902054317E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0636554421768354     
 Born           1   5.0825985500562824E-002
 Born           2   1.5712570416745594E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   975.80090906115197     
 Born           1   1.9673883112371643E-002
 Born           2   2.7956294698173997E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   268.56590216248537     
 Born           1   5.0825985500577021E-002
 Born           2   1.5712570416793301E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0538675285742602     
 Born           1   4.7586825176010643E-002
 Born           2   1.4665483902014261E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2470259780592130     
 Born           1   4.7586825176454864E-002
 Born           2   1.4665483905316822E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.117522938332387     
 Born           1   4.7586825176026686E-002
 Born           2   1.4665483900912701E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0636554421765840     
 Born           1   5.0825985500570048E-002
 Born           2   1.5712570415881493E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.497034085158971     
 Born           1   4.7586825176464530E-002
 Born           2   1.4665483905828013E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.117522938319802     
 Born           1   4.7586825176435026E-002
 Born           2   1.4665483905543987E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.490233855356253     
 Born           1   5.0825985500566578E-002
 Born           2   1.5712570416353386E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0538675285744077     
 Born           1   4.7586825176050465E-002
 Born           2   1.4665483901447961E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.117522938335858     
 Born           1   4.7586825176459395E-002
 Born           2   1.4665483903826348E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2470259780492636     
 Born           1   4.7586825176012031E-002
 Born           2   1.4665483902054317E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0636554421768354     
 Born           1   5.0825985500562824E-002
 Born           2   1.5712570416745594E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   318.74320470044006     
 Born           1   1.9107009725082301E-002
 Born           2   2.7636809768927870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   301.35554331840882     
 Born           1   5.2361696832149952E-002
 Born           2   1.6360484137107492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1491316432281993     
 Born           1   4.9000593437054471E-002
 Born           2   1.5317132170137120E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3296362870761911     
 Born           1   4.9000593437494334E-002
 Born           2   1.5317132173052892E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.308355517488467     
 Born           1   4.9000593437049295E-002
 Born           2   1.5317132169328975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1592239122133918     
 Born           1   5.2361696832177430E-002
 Born           2   1.6360484135411444E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.662399534693535     
 Born           1   4.9000593437507137E-002
 Born           2   1.5317132174121363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.308355517475594     
 Born           1   4.9000593437493814E-002
 Born           2   1.5317132174344044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.655351247518553     
 Born           1   5.2361696832178742E-002
 Born           2   1.6360484135578734E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1491316432283494     
 Born           1   4.9000593437060952E-002
 Born           2   1.5317132168009864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.308355517492069     
 Born           1   4.9000593437484474E-002
 Born           2   1.5317132172262458E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3296362870658260     
 Born           1   4.9000593437049246E-002
 Born           2   1.5317132169440716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1592239122136467     
 Born           1   5.2361696832157766E-002
 Born           2   1.6360484137368795E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   914.15916434887197     
 Born           1   1.9107009725082301E-002
 Born           2   2.7636809768927870E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   301.35554331840882     
 Born           1   5.2361696832149952E-002
 Born           2   1.6360484137107492E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.1491316432281993     
 Born           1   4.9000593437054471E-002
 Born           2   1.5317132170137120E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.3296362870761911     
 Born           1   4.9000593437494334E-002
 Born           2   1.5317132173052892E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.308355517488467     
 Born           1   4.9000593437049295E-002
 Born           2   1.5317132169328975E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.1592239122133918     
 Born           1   5.2361696832177430E-002
 Born           2   1.6360484135411444E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.662399534693535     
 Born           1   4.9000593437507137E-002
 Born           2   1.5317132174121363E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.308355517475594     
 Born           1   4.9000593437493814E-002
 Born           2   1.5317132174344044E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.655351247518553     
 Born           1   5.2361696832178742E-002
 Born           2   1.6360484135578734E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.1491316432283494     
 Born           1   4.9000593437060952E-002
 Born           2   1.5317132168009864E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.308355517492069     
 Born           1   4.9000593437484474E-002
 Born           2   1.5317132172262458E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.3296362870658260     
 Born           1   4.9000593437049246E-002
 Born           2   1.5317132169440716E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.1592239122136467     
 Born           1   5.2361696832157766E-002
 Born           2   1.6360484137368795E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   352.34018576718773     
 Born           1   1.8005840683455818E-002
 Born           2   2.6552232931932134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   331.63820330714475     
 Born           1   5.4134705083789134E-002
 Born           2   1.7104779385040372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2619049530114159     
 Born           1   5.0633398756903758E-002
 Born           2   1.6064983849230170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4274271460402623     
 Born           1   5.0633398757364251E-002
 Born           2   1.6064983853319464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.534252711982463     
 Born           1   5.0633398756906513E-002
 Born           2   1.6064983849559803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2723478038456175     
 Born           1   5.4134705083780342E-002
 Born           2   1.7104779386239592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.858146728121204     
 Born           1   5.0633398757362801E-002
 Born           2   1.6064983853358240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.534252711969247     
 Born           1   5.0633398757356819E-002
 Born           2   1.6064983853662250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.850813681710409     
 Born           1   5.4134705083769274E-002
 Born           2   1.7104779387741009E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2619049530115625     
 Born           1   5.0633398756893468E-002
 Born           2   1.6064983848678151E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.534252711986255     
 Born           1   5.0633398757349214E-002
 Born           2   1.6064983852364859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4274271460294194     
 Born           1   5.0633398756891518E-002
 Born           2   1.6064983849877124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2723478038458804     
 Born           1   5.4134705083775547E-002
 Born           2   1.7104779386676946E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   836.67992957336355     
 Born           1   1.8005840683455818E-002
 Born           2   2.6552232931932134E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   331.63820330714475     
 Born           1   5.4134705083789134E-002
 Born           2   1.7104779385040372E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.2619049530114159     
 Born           1   5.0633398756903758E-002
 Born           2   1.6064983849230170E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4274271460402623     
 Born           1   5.0633398757364251E-002
 Born           2   1.6064983853319464E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.534252711982463     
 Born           1   5.0633398756906513E-002
 Born           2   1.6064983849559803E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.2723478038456175     
 Born           1   5.4134705083780342E-002
 Born           2   1.7104779386239592E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.858146728121204     
 Born           1   5.0633398757362801E-002
 Born           2   1.6064983853358240E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.534252711969247     
 Born           1   5.0633398757356819E-002
 Born           2   1.6064983853662250E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.850813681710409     
 Born           1   5.4134705083769274E-002
 Born           2   1.7104779387741009E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.2619049530115625     
 Born           1   5.0633398756893468E-002
 Born           2   1.6064983848678151E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.534252711986255     
 Born           1   5.0633398757349214E-002
 Born           2   1.6064983852364859E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4274271460294194     
 Born           1   5.0633398756891518E-002
 Born           2   1.6064983849877124E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.2723478038458804     
 Born           1   5.4134705083775547E-002
 Born           2   1.7104779386676946E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   378.85932218501040     
 Born           1   1.6392259939300175E-002
 Born           2   2.4680711969514127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   355.84833150962902     
 Born           1   5.6144914252196580E-002
 Born           2   1.7947898876280092E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3911657378615336     
 Born           1   5.2484825438596519E-002
 Born           2   1.6911996577799264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5395134033976108     
 Born           1   5.2484825439045361E-002
 Born           2   1.6911996581077035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.793170942073147     
 Born           1   5.2484825438578027E-002
 Born           2   1.6911996577399609E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4020052577275246     
 Born           1   5.6144914252198627E-002
 Born           2   1.7947898877759133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.082505880144220     
 Born           1   5.2484825439039089E-002
 Born           2   1.6911996581352967E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.793170942059513     
 Born           1   5.2484825439046097E-002
 Born           2   1.6911996581847437E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.074851055660808     
 Born           1   5.6144914252186782E-002
 Born           2   1.7947898878563882E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3911657378616775     
 Born           1   5.2484825438584036E-002
 Born           2   1.6911996576387715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.793170942077140     
 Born           1   5.2484825439071840E-002
 Born           2   1.6911996580713562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5395134033862421     
 Born           1   5.2484825438597754E-002
 Born           2   1.6911996577624871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4020052577277928     
 Born           1   5.6144914252200750E-002
 Born           2   1.7947898877418919E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   749.61114149439868     
 Born           1   1.6392259939300175E-002
 Born           2   2.4680711969514127E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   355.84833150962902     
 Born           1   5.6144914252196580E-002
 Born           2   1.7947898876280092E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3911657378615336     
 Born           1   5.2484825438596519E-002
 Born           2   1.6911996577799264E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.5395134033976108     
 Born           1   5.2484825439045361E-002
 Born           2   1.6911996581077035E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.793170942073147     
 Born           1   5.2484825438578027E-002
 Born           2   1.6911996577399609E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.4020052577275246     
 Born           1   5.6144914252198627E-002
 Born           2   1.7947898877759133E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.082505880144220     
 Born           1   5.2484825439039089E-002
 Born           2   1.6911996581352967E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.793170942059513     
 Born           1   5.2484825439046097E-002
 Born           2   1.6911996581847437E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.074851055660808     
 Born           1   5.6144914252186782E-002
 Born           2   1.7947898878563882E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3911657378616775     
 Born           1   5.2484825438584036E-002
 Born           2   1.6911996576387715E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.793170942077140     
 Born           1   5.2484825439071840E-002
 Born           2   1.6911996580713562E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.5395134033862421     
 Born           1   5.2484825438597754E-002
 Born           2   1.6911996577624871E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.4020052577277928     
 Born           1   5.6144914252200750E-002
 Born           2   1.7947898877418919E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   396.45570874629624     
 Born           1   1.4447025908292756E-002
 Born           2   2.2237035305500084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   372.36184578792177     
 Born           1   5.8367120752890182E-002
 Born           2   1.8883947053576012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5332173090519046     
 Born           1   5.4531034575983760E-002
 Born           2   1.7853187486656057E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6626912885501923     
 Born           1   5.4531034576479363E-002
 Born           2   1.7853187491863724E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.077711776171176     
 Born           1   5.4531034575984141E-002
 Born           2   1.7853187487573376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5444945313684402     
 Born           1   5.8367120752885873E-002
 Born           2   1.8883947053481117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.329068222481441     
 Born           1   5.4531034576481757E-002
 Born           2   1.7853187491666427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.077711776157141     
 Born           1   5.4531034576481528E-002
 Born           2   1.7853187491529175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.321057850228891     
 Born           1   5.8367120752890730E-002
 Born           2   1.8883947052661859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5332173090520653     
 Born           1   5.4531034575976543E-002
 Born           2   1.7853187486711834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.077711776175382     
 Born           1   5.4531034576494636E-002
 Born           2   1.7853187492507532E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6626912885382374     
 Born           1   5.4531034575983246E-002
 Born           2   1.7853187487625760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5444945313687013     
 Born           1   5.8367120752904539E-002
 Born           2   1.8883947052104471E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   664.21134348652413     
 Born           1   1.4447025908292756E-002
 Born           2   2.2237035305500084E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   372.36184578792177     
 Born           1   5.8367120752890182E-002
 Born           2   1.8883947053576012E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5332173090519046     
 Born           1   5.4531034575983760E-002
 Born           2   1.7853187486656057E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6626912885501923     
 Born           1   5.4531034576479363E-002
 Born           2   1.7853187491863724E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.077711776171176     
 Born           1   5.4531034575984141E-002
 Born           2   1.7853187487573376E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5444945313684402     
 Born           1   5.8367120752885873E-002
 Born           2   1.8883947053481117E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.329068222481441     
 Born           1   5.4531034576481757E-002
 Born           2   1.7853187491666427E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.077711776157141     
 Born           1   5.4531034576481528E-002
 Born           2   1.7853187491529175E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.321057850228891     
 Born           1   5.8367120752890730E-002
 Born           2   1.8883947052661859E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5332173090520653     
 Born           1   5.4531034575976543E-002
 Born           2   1.7853187486711834E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.077711776175382     
 Born           1   5.4531034576494636E-002
 Born           2   1.7853187492507532E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6626912885382374     
 Born           1   5.4531034575983246E-002
 Born           2   1.7853187487625760E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5444945313687013     
 Born           1   5.8367120752904539E-002
 Born           2   1.8883947052104471E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.04896385656002     
 Born           1   1.2423732202509911E-002
 Born           2   1.9567106216479315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.91268552510212     
 Born           1   6.0735962623756405E-002
 Born           2   1.9893095309606899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6803513127565761     
 Born           1   5.6710804002401909E-002
 Born           2   1.8870151416850578E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7902796555648708     
 Born           1   5.6710804002945266E-002
 Born           2   1.8870151422251401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.372445606646004     
 Born           1   5.6710804002404219E-002
 Born           2   1.8870151416033708E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6920943713345560     
 Born           1   6.0735962623738815E-002
 Born           2   1.9893095311089169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.584467300688944     
 Born           1   5.6710804002951670E-002
 Born           2   1.8870151422815015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.372445606631537     
 Born           1   5.6710804002942816E-002
 Born           2   1.8870151421884908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.576076662195819     
 Born           1   6.0735962623746011E-002
 Born           2   1.9893095311530564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6803513127567298     
 Born           1   5.6710804002393200E-002
 Born           2   1.8870151417397802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.372445606650450     
 Born           1   5.6710804002942650E-002
 Born           2   1.8870151421687933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7902796555523022     
 Born           1   5.6710804002380870E-002
 Born           2   1.8870151417580720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6920943713348304     
 Born           1   6.0735962623732029E-002
 Born           2   1.9893095311167102E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.26075373926756     
 Born           1   1.2423732202509911E-002
 Born           2   1.9567106216479315E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.91268552510212     
 Born           1   6.0735962623756405E-002
 Born           2   1.9893095309606899E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.6803513127565761     
 Born           1   5.6710804002401909E-002
 Born           2   1.8870151416850578E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.7902796555648708     
 Born           1   5.6710804002945266E-002
 Born           2   1.8870151422251401E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.372445606646004     
 Born           1   5.6710804002404219E-002
 Born           2   1.8870151416033708E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.6920943713345560     
 Born           1   6.0735962623738815E-002
 Born           2   1.9893095311089169E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.584467300688944     
 Born           1   5.6710804002951670E-002
 Born           2   1.8870151422815015E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.372445606631537     
 Born           1   5.6710804002942816E-002
 Born           2   1.8870151421884908E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.576076662195819     
 Born           1   6.0735962623746011E-002
 Born           2   1.9893095311530564E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.6803513127567298     
 Born           1   5.6710804002393200E-002
 Born           2   1.8870151417397802E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.372445606650450     
 Born           1   5.6710804002942650E-002
 Born           2   1.8870151421687933E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.7902796555523022     
 Born           1   5.6710804002380870E-002
 Born           2   1.8870151417580720E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.6920943713348304     
 Born           1   6.0735962623732029E-002
 Born           2   1.9893095311167102E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   410.01638634592223     
 Born           1   1.0532493372298392E-002
 Born           2   1.6980185995343093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.40386454694044     
 Born           1   6.3129745154401895E-002
 Born           2   2.0935183230893028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8195839417696718     
 Born           1   5.8910577384818225E-002
 Born           2   1.9924704875588732E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9110243249239547     
 Born           1   5.8910577385406934E-002
 Born           2   1.9924704880635506E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.651380926354779     
 Born           1   5.8910577384815276E-002
 Born           2   1.9924704874477037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8317970779785258     
 Born           1   6.3129745154378900E-002
 Born           2   2.0935183231337331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.826186290280530     
 Born           1   5.8910577385388449E-002
 Born           2   1.9924704881350510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.651380926339908     
 Born           1   5.8910577385407753E-002
 Born           2   1.9924704880380681E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.817407989248178     
 Born           1   6.3129745154382258E-002
 Born           2   2.0935183231124755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8195839417698210     
 Born           1   5.8910577384820854E-002
 Born           2   1.9924704876069684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.651380926359463     
 Born           1   5.8910577385402764E-002
 Born           2   1.9924704881697569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9110243249107466     
 Born           1   5.8910577384815636E-002
 Born           2   1.9924704875729944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8317970779788055     
 Born           1   6.3129745154385714E-002
 Born           2   2.0935183231123695E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   532.16532352719639     
 Born           1   1.0532493372298392E-002
 Born           2   1.6980185995343093E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.40386454694044     
 Born           1   6.3129745154401895E-002
 Born           2   2.0935183230893028E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.8195839417696718     
 Born           1   5.8910577384818225E-002
 Born           2   1.9924704875588732E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9110243249239547     
 Born           1   5.8910577385406934E-002
 Born           2   1.9924704880635506E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.651380926354779     
 Born           1   5.8910577384815276E-002
 Born           2   1.9924704874477037E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.8317970779785258     
 Born           1   6.3129745154378900E-002
 Born           2   2.0935183231337331E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.826186290280530     
 Born           1   5.8910577385388449E-002
 Born           2   1.9924704881350510E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.651380926339908     
 Born           1   5.8910577385407753E-002
 Born           2   1.9924704880380681E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.817407989248178     
 Born           1   6.3129745154382258E-002
 Born           2   2.0935183231124755E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.8195839417698210     
 Born           1   5.8910577384820854E-002
 Born           2   1.9924704876069684E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.651380926359463     
 Born           1   5.8910577385402764E-002
 Born           2   1.9924704881697569E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9110243249107466     
 Born           1   5.8910577384815636E-002
 Born           2   1.9924704875729944E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.8317970779788055     
 Born           1   6.3129745154385714E-002
 Born           2   2.0935183231123695E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   410.52313541036614     
 Born           1   8.8881721409576498E-003
 Born           2   1.4661724518981394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.45656257069362     
 Born           1   6.5361471400138690E-002
 Born           2   2.1962162681450986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9323401798116837     
 Born           1   6.0956287335361070E-002
 Born           2   2.0954323215361425E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0088240694604167     
 Born           1   6.0956287335963096E-002
 Born           2   2.0954323222205839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.877331078277653     
 Born           1   6.0956287335349510E-002
 Born           2   2.0954323215291914E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9449910106428732     
 Born           1   6.5361471400125951E-002
 Born           2   2.1962162680543942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.022009017127189     
 Born           1   6.0956287335963810E-002
 Born           2   2.0954323222280058E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.877331078262445     
 Born           1   6.0956287335959682E-002
 Born           2   2.0954323222331249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.012862767656671     
 Born           1   6.5361471400131821E-002
 Born           2   2.1962162680365288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9323401798118427     
 Born           1   6.0956287335335611E-002
 Born           2   2.0954323215861888E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.877331078282573     
 Born           1   6.0956287335954588E-002
 Born           2   2.0954323221220039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0088240694466526     
 Born           1   6.0956287335355075E-002
 Born           2   2.0954323216043988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9449910106431494     
 Born           1   6.5361471400131044E-002
 Born           2   2.1962162680904209E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   490.51266088182331     
 Born           1   8.8881721409576498E-003
 Born           2   1.4661724518981394E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.45656257069362     
 Born           1   6.5361471400138690E-002
 Born           2   2.1962162681450986E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.9323401798116837     
 Born           1   6.0956287335361070E-002
 Born           2   2.0954323215361425E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   6.0088240694604167     
 Born           1   6.0956287335963096E-002
 Born           2   2.0954323222205839E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.877331078277653     
 Born           1   6.0956287335349510E-002
 Born           2   2.0954323215291914E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.9449910106428732     
 Born           1   6.5361471400125951E-002
 Born           2   2.1962162680543942E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   12.022009017127189     
 Born           1   6.0956287335963810E-002
 Born           2   2.0954323222280058E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.877331078262445     
 Born           1   6.0956287335959682E-002
 Born           2   2.0954323222331249E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   12.012862767656671     
 Born           1   6.5361471400131821E-002
 Born           2   2.1962162680365288E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.9323401798118427     
 Born           1   6.0956287335335611E-002
 Born           2   2.0954323215861888E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.877331078282573     
 Born           1   6.0956287335954588E-002
 Born           2   2.0954323221220039E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   6.0088240694466526     
 Born           1   6.0956287335355075E-002
 Born           2   2.0954323216043988E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.9449910106431494     
 Born           1   6.5361471400131044E-002
 Born           2   2.1962162680904209E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   408.69919467095411     
 Born           1   7.5242268993826900E-003
 Born           2   1.2681927923064708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.78971110199922     
 Born           1   6.7191868681795233E-002
 Born           2   2.2928261382480420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9964735590841434     
 Born           1   6.2625694719872144E-002
 Born           2   2.1874553241117646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0644809836838185     
 Born           1   6.2625694720516725E-002
 Born           2   2.1874553247850436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   14.005956324618243     
 Born           1   6.2625694719884911E-002
 Born           2   2.1874553240176420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0094828990575646     
 Born           1   6.7191868681776526E-002
 Born           2   2.2928261383339867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.133521291299379     
 Born           1   6.2625694720507483E-002
 Born           2   2.1874553247623027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   14.005956324602867     
 Born           1   6.2625694720519778E-002
 Born           2   2.1874553247443654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.124062104502441     
 Born           1   6.7191868681776651E-002
 Born           2   2.2928261383934242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9964735590843086     
 Born           1   6.2625694719895014E-002
 Born           2   2.1874553241712762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   14.005956324623387     
 Born           1   6.2625694720518640E-002
 Born           2   2.1874553246790436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0644809836696014     
 Born           1   6.2625694719864969E-002
 Born           2   2.1874553241470039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0094828990578497     
 Born           1   6.7191868681785130E-002
 Born           2   2.2928261383477194E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   463.15476598461373     
 Born           1   7.5242268993826900E-003
 Born           2   1.2681927923064708E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.78971110199922     
 Born           1   6.7191868681795233E-002
 Born           2   2.2928261382480420E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.9964735590841434     
 Born           1   6.2625694719872144E-002
 Born           2   2.1874553241117646E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   6.0644809836838185     
 Born           1   6.2625694720516725E-002
 Born           2   2.1874553247850436E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   14.005956324618243     
 Born           1   6.2625694719884911E-002
 Born           2   2.1874553240176420E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   7.0094828990575646     
 Born           1   6.7191868681776526E-002
 Born           2   2.2928261383339867E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   12.133521291299379     
 Born           1   6.2625694720507483E-002
 Born           2   2.1874553247623027E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   14.005956324602867     
 Born           1   6.2625694720519778E-002
 Born           2   2.1874553247443654E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   12.124062104502441     
 Born           1   6.7191868681776651E-002
 Born           2   2.2928261383934242E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.9964735590843086     
 Born           1   6.2625694719895014E-002
 Born           2   2.1874553241712762E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   14.005956324623387     
 Born           1   6.2625694720518640E-002
 Born           2   2.1874553246790436E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   6.0644809836696014     
 Born           1   6.2625694719864969E-002
 Born           2   2.1874553241470039E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   7.0094828990578497     
 Born           1   6.7191868681785130E-002
 Born           2   2.2928261383477194E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   404.67192053791427     
 Born           1   6.4271602996212457E-003
 Born           2   1.1040236459996565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.41891494805111     
 Born           1   6.8378529799894977E-002
 Born           2   2.3683992381461869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9916929335646021     
 Born           1   6.3694288185112136E-002
 Born           2   2.2594023925958631E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0604042191721312     
 Born           1   6.3694288185801473E-002
 Born           2   2.2594023932762344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.996626995806615     
 Born           1   6.3694288185111858E-002
 Born           2   2.2594023925965413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0049342189480246     
 Born           1   6.8378529799899446E-002
 Born           2   2.3683992381462229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.125521716288327     
 Born           1   6.3694288185801987E-002
 Born           2   2.2594023933022526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.996626995791235     
 Born           1   6.3694288185807205E-002
 Born           2   2.2594023932080338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.115841198228130     
 Born           1   6.8378529799893326E-002
 Born           2   2.3683992381060850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9916929335647664     
 Born           1   6.3694288185103753E-002
 Born           2   2.2594023926224624E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.996626995811882     
 Born           1   6.3694288185804623E-002
 Born           2   2.2594023932612320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0604042191576148     
 Born           1   6.3694288185110706E-002
 Born           2   2.2594023926242641E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0049342189483141     
 Born           1   6.8378529799899279E-002
 Born           2   2.3683992380874562E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   444.56278914068713     
 Born           1   6.4271602996212457E-003
 Born           2   1.1040236459996565E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.41891494805111     
 Born           1   6.8378529799894977E-002
 Born           2   2.3683992381461869E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.9916929335646021     
 Born           1   6.3694288185112136E-002
 Born           2   2.2594023925958631E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   6.0604042191721312     
 Born           1   6.3694288185801473E-002
 Born           2   2.2594023932762344E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.996626995806615     
 Born           1   6.3694288185111858E-002
 Born           2   2.2594023925965413E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   7.0049342189480246     
 Born           1   6.8378529799899446E-002
 Born           2   2.3683992381462229E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   12.125521716288327     
 Born           1   6.3694288185801987E-002
 Born           2   2.2594023933022526E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.996626995791235     
 Born           1   6.3694288185807205E-002
 Born           2   2.2594023932080338E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   12.115841198228130     
 Born           1   6.8378529799893326E-002
 Born           2   2.3683992381060850E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.9916929335647664     
 Born           1   6.3694288185103753E-002
 Born           2   2.2594023926224624E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.996626995811882     
 Born           1   6.3694288185804623E-002
 Born           2   2.2594023932612320E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   6.0604042191576148     
 Born           1   6.3694288185110706E-002
 Born           2   2.2594023926242641E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   7.0049342189483141     
 Born           1   6.8378529799899279E-002
 Born           2   2.3683992380874562E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   398.05327126184642     
 Born           1   5.5637878758848817E-003
 Born           2   9.7038987148799170E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   374.22890385225469     
 Born           1   6.8756246473675189E-002
 Born           2   2.4154921930551879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9073849111458552     
 Born           1   6.4010009812798446E-002
 Born           2   2.3041801461449272E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9873907118325915     
 Born           1   6.4010009813472005E-002
 Born           2   2.3041801468231125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.828084047273155     
 Born           1   6.4010009812796573E-002
 Born           2   2.3041801462081593E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9206993167152140     
 Born           1   6.8756246473676577E-002
 Born           2   2.4154921930591195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.979589105603695     
 Born           1   6.4010009813474114E-002
 Born           2   2.3041801467975286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.828084047257986     
 Born           1   6.4010009813476945E-002
 Born           2   2.3041801467744109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.969805082024648     
 Born           1   6.8756246473673274E-002
 Born           2   2.4154921931088879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9073849111460204     
 Born           1   6.4010009812787996E-002
 Born           2   2.3041801461786595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.828084047278509     
 Born           1   6.4010009813475904E-002
 Born           2   2.3041801469600768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9873907118179801     
 Born           1   6.4010009812797697E-002
 Born           2   2.3041801461819541E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9206993167154938     
 Born           1   6.8756246473671498E-002
 Born           2   2.4154921930567020E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   432.11747538630647     
 Born           1   5.5637878758848817E-003
 Born           2   9.7038987148799170E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.22890385225469     
 Born           1   6.8756246473675189E-002
 Born           2   2.4154921930551879E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.9073849111458552     
 Born           1   6.4010009812798446E-002
 Born           2   2.3041801461449272E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.9873907118325915     
 Born           1   6.4010009813472005E-002
 Born           2   2.3041801468231125E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.828084047273155     
 Born           1   6.4010009812796573E-002
 Born           2   2.3041801462081593E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.9206993167152140     
 Born           1   6.8756246473676577E-002
 Born           2   2.4154921930591195E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.979589105603695     
 Born           1   6.4010009813474114E-002
 Born           2   2.3041801467975286E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.828084047257986     
 Born           1   6.4010009813476945E-002
 Born           2   2.3041801467744109E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.969805082024648     
 Born           1   6.8756246473673274E-002
 Born           2   2.4154921931088879E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.9073849111460204     
 Born           1   6.4010009812787996E-002
 Born           2   2.3041801461786595E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.828084047278509     
 Born           1   6.4010009813475904E-002
 Born           2   2.3041801469600768E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.9873907118179801     
 Born           1   6.4010009812797697E-002
 Born           2   2.3041801461819541E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.9206993167154938     
 Born           1   6.8756246473671498E-002
 Born           2   2.4154921930567020E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   388.55434523983814     
 Born           1   4.8963932395464120E-003
 Born           2   8.6308200285287576E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.49217860078306     
 Born           1   6.8310707150238847E-002
 Born           2   2.4317154259395399E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7487838240997098     
 Born           1   6.3561514206924061E-002
 Born           2   2.3195175435978771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8499740722836036     
 Born           1   6.3561514207627415E-002
 Born           2   2.3195175441718304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.510793403732999     
 Born           1   6.3561514206931596E-002
 Born           2   2.3195175435636407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7620097834826884     
 Born           1   6.8310707150242608E-002
 Born           2   2.4317154259466463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.704786203064470     
 Born           1   6.3561514207632674E-002
 Born           2   2.3195175441416955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.510793403718218     
 Born           1   6.3561514207634048E-002
 Born           2   2.3195175441662486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.695021228511932     
 Born           1   6.8310707150247008E-002
 Born           2   2.4317154259159503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7487838240998537     
 Born           1   6.3561514206943615E-002
 Born           2   2.3195175435765364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.510793403738358     
 Born           1   6.3561514207640571E-002
 Born           2   2.3195175441967413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8499740722691005     
 Born           1   6.3561514206932748E-002
 Born           2   2.3195175435653789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7620097834829567     
 Born           1   6.8310707150237321E-002
 Born           2   2.4317154259265546E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.59294014197030     
 Born           1   4.8963932395464120E-003
 Born           2   8.6308200285287576E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.49217860078306     
 Born           1   6.8310707150238847E-002
 Born           2   2.4317154259395399E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.7487838240997098     
 Born           1   6.3561514206924061E-002
 Born           2   2.3195175435978771E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.8499740722836036     
 Born           1   6.3561514207627415E-002
 Born           2   2.3195175441718304E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.510793403732999     
 Born           1   6.3561514206931596E-002
 Born           2   2.3195175435636407E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.7620097834826884     
 Born           1   6.8310707150242608E-002
 Born           2   2.4317154259466463E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.704786203064470     
 Born           1   6.3561514207632674E-002
 Born           2   2.3195175441416955E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.510793403718218     
 Born           1   6.3561514207634048E-002
 Born           2   2.3195175441662486E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.695021228511932     
 Born           1   6.8310707150247008E-002
 Born           2   2.4317154259159503E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.7487838240998537     
 Born           1   6.3561514206943615E-002
 Born           2   2.3195175435765364E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.510793403738358     
 Born           1   6.3561514207640571E-002
 Born           2   2.3195175441967413E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.8499740722691005     
 Born           1   6.3561514206932748E-002
 Born           2   2.3195175435653789E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.7620097834829567     
 Born           1   6.8310707150237321E-002
 Born           2   2.4317154259265546E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   376.44785752307746     
 Born           1   4.3894618728740958E-003
 Born           2   7.7804254883808161E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.04839083623989     
 Born           1   6.7195610086009688E-002
 Born           2   2.4208163069037162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5369589466998086     
 Born           1   6.2493596419028609E-002
 Born           2   2.3089969402482062E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6664144542044470     
 Born           1   6.2493596419722880E-002
 Born           2   2.3089969409193815E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.086923756890320     
 Born           1   6.2493596419028213E-002
 Born           2   2.3089969403271060E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5499650354825532     
 Born           1   6.7195610086001029E-002
 Born           2   2.4208163069645841E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.337641484124386     
 Born           1   6.2493596419727862E-002
 Born           2   2.3089969409794892E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.086923756876073     
 Born           1   6.2493596419727897E-002
 Born           2   2.3089969409667761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.327998175713276     
 Born           1   6.7195610086005303E-002
 Born           2   2.4208163068733802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5369589466999676     
 Born           1   6.2493596419025049E-002
 Born           2   2.3089969402801462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   13.086923756895638     
 Born           1   6.2493596419732921E-002
 Born           2   2.3089969408771489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6664144541902024     
 Born           1   6.2493596419021531E-002
 Born           2   2.3089969402080297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5499650354828125     
 Born           1   6.7195610086005317E-002
 Born           2   2.4208163068777726E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.56915310793738     
 Born           1   4.3894618728740958E-003
 Born           2   7.7804254883808161E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.04839083623989     
 Born           1   6.7195610086009688E-002
 Born           2   2.4208163069037162E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.5369589466998086     
 Born           1   6.2493596419028609E-002
 Born           2   2.3089969402482062E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.6664144542044470     
 Born           1   6.2493596419722880E-002
 Born           2   2.3089969409193815E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   13.086923756890320     
 Born           1   6.2493596419028213E-002
 Born           2   2.3089969403271060E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.5499650354825532     
 Born           1   6.7195610086001029E-002
 Born           2   2.4208163069645841E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   11.337641484124386     
 Born           1   6.2493596419727862E-002
 Born           2   2.3089969409794892E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   13.086923756876073     
 Born           1   6.2493596419727897E-002
 Born           2   2.3089969409667761E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   11.327998175713276     
 Born           1   6.7195610086005303E-002
 Born           2   2.4208163068733802E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.5369589466999676     
 Born           1   6.2493596419025049E-002
 Born           2   2.3089969402801462E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   13.086923756895638     
 Born           1   6.2493596419732921E-002
 Born           2   2.3089969408771489E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.6664144541902024     
 Born           1   6.2493596419021531E-002
 Born           2   2.3089969402080297E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.5499650354828125     
 Born           1   6.7195610086005317E-002
 Born           2   2.4208163068777726E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.66309297946833     
 Born           1   4.0120895785789607E-003
 Born           2   7.1178236957426479E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.11596934382328     
 Born           1   6.5679426345688588E-002
 Born           2   2.3911754314290905E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3022199126665939     
 Born           1   6.1057257327686090E-002
 Born           2   2.2806178671758409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629829584784186     
 Born           1   6.1057257328393733E-002
 Born           2   2.2806178679153329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.617147019953309     
 Born           1   6.1057257327693598E-002
 Born           2   2.2806178671628557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3149273513316810     
 Born           1   6.5679426345687159E-002
 Born           2   2.3911754314241630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.930714721361799     
 Born           1   6.1057257328391783E-002
 Born           2   2.2806178678902916E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.617147019939607     
 Born           1   6.1057257328390471E-002
 Born           2   2.2806178679213746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.921258240508743     
 Born           1   6.5679426345678998E-002
 Born           2   2.3911754313575299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3022199126667440     
 Born           1   6.1057257327688318E-002
 Born           2   2.2806178671693002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.617147019958519     
 Born           1   6.1057257328390777E-002
 Born           2   2.2806178679347255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629829584645275     
 Born           1   6.1057257327682794E-002
 Born           2   2.2806178671792539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3149273513319342     
 Born           1   6.5679426345683536E-002
 Born           2   2.3911754314607402E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.19439046781264     
 Born           1   4.0120895785789607E-003
 Born           2   7.1178236957426479E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.11596934382328     
 Born           1   6.5679426345688588E-002
 Born           2   2.3911754314290905E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.3022199126665939     
 Born           1   6.1057257327686090E-002
 Born           2   2.2806178671758409E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.4629829584784186     
 Born           1   6.1057257328393733E-002
 Born           2   2.2806178679153329E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.617147019953309     
 Born           1   6.1057257327693598E-002
 Born           2   2.2806178671628557E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.3149273513316810     
 Born           1   6.5679426345687159E-002
 Born           2   2.3911754314241630E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.930714721361799     
 Born           1   6.1057257328391783E-002
 Born           2   2.2806178678902916E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.617147019939607     
 Born           1   6.1057257328390471E-002
 Born           2   2.2806178679213746E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.921258240508743     
 Born           1   6.5679426345678998E-002
 Born           2   2.3911754313575299E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.3022199126667440     
 Born           1   6.1057257327688318E-002
 Born           2   2.2806178671693002E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.617147019958519     
 Born           1   6.1057257328390777E-002
 Born           2   2.2806178679347255E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.4629829584645275     
 Born           1   6.1057257327682794E-002
 Born           2   2.2806178671792539E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.3149273513319342     
 Born           1   6.5679426345683536E-002
 Born           2   2.3911754314607402E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.51990454118436     
 Born           1   3.7385929837181406E-003
 Born           2   6.6148217643918437E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   329.94913757983221     
 Born           1   6.4059772882597302E-002
 Born           2   2.3528700699042521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0753567516185170     
 Born           1   5.9529925447628515E-002
 Born           2   2.2439953209735559E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2663684524058629     
 Born           1   5.9529925448317027E-002
 Born           2   2.2439953216340770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.163101670969874     
 Born           1   5.9529925447628307E-002
 Born           2   2.2439953210112015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0877451789381674     
 Born           1   6.4059772882593624E-002
 Born           2   2.3528700698855788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.537404548595529     
 Born           1   5.9529925448323820E-002
 Born           2   2.2439953216612157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.163101670956737     
 Born           1   5.9529925448322474E-002
 Born           2   2.2439953216242501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.528157346281869     
 Born           1   6.4059772882610069E-002
 Born           2   2.3528700698148753E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0753567516186573     
 Born           1   5.9529925447629931E-002
 Born           2   2.2439953210068078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   12.163101670974982     
 Born           1   5.9529925448325242E-002
 Born           2   2.2439953217007558E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2663684523923253     
 Born           1   5.9529925447630479E-002
 Born           2   2.2439953210052913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0877451789384143     
 Born           1   6.4059772882599883E-002
 Born           2   2.3528700698445518E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   409.98317365948657     
 Born           1   3.7385929837181406E-003
 Born           2   6.6148217643918437E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   329.94913757983221     
 Born           1   6.4059772882597302E-002
 Born           2   2.3528700699042521E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   6.0753567516185170     
 Born           1   5.9529925447628515E-002
 Born           2   2.2439953209735559E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.2663684524058629     
 Born           1   5.9529925448317027E-002
 Born           2   2.2439953216340770E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   12.163101670969874     
 Born           1   5.9529925447628307E-002
 Born           2   2.2439953210112015E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   6.0877451789381674     
 Born           1   6.4059772882593624E-002
 Born           2   2.3528700698855788E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.537404548595529     
 Born           1   5.9529925448323820E-002
 Born           2   2.2439953216612157E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   12.163101670956737     
 Born           1   5.9529925448322474E-002
 Born           2   2.2439953216242501E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.528157346281869     
 Born           1   6.4059772882610069E-002
 Born           2   2.3528700698148753E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   6.0753567516186573     
 Born           1   5.9529925447629931E-002
 Born           2   2.2439953210068078E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   12.163101670974982     
 Born           1   5.9529925448325242E-002
 Born           2   2.2439953217007558E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.2663684523923253     
 Born           1   5.9529925447630479E-002
 Born           2   2.2439953210052913E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   6.0877451789384143     
 Born           1   6.4059772882599883E-002
 Born           2   2.3528700698445518E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.33707252807932     
 Born           1   3.5485190989785532E-003
 Born           2   6.2496865167221882E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.57733463178664     
 Born           1   6.2595069981961723E-002
 Born           2   2.3150961242038361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8814903869372195     
 Born           1   5.8152025428048287E-002
 Born           2   2.2079012328997546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0983466894695484     
 Born           1   5.8152025428719063E-002
 Born           2   2.2079012335463730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.775080365697482     
 Born           1   5.8152025428047746E-002
 Born           2   2.2079012328639447E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8935902504033875     
 Born           1   6.2595069981964180E-002
 Born           2   2.3150961241455832E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.201281457450740     
 Born           1   5.8152025428725815E-002
 Born           2   2.2079012335359785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.775080365684781     
 Born           1   5.8152025428723761E-002
 Born           2   2.2079012335313392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.192228170570729     
 Born           1   6.2595069981966997E-002
 Born           2   2.3150961241078679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8814903869373643     
 Born           1   5.8152025428052291E-002
 Born           2   2.2079012329150819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.775080365702484     
 Born           1   5.8152025428727487E-002
 Born           2   2.2079012335900365E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0983466894563314     
 Born           1   5.8152025428049862E-002
 Born           2   2.2079012328872209E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8935902504036193     
 Born           1   6.2595069981962376E-002
 Born           2   2.3150961240493370E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   407.67254532017716     
 Born           1   3.5485190989785532E-003
 Born           2   6.2496865167221882E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.57733463178664     
 Born           1   6.2595069981961723E-002
 Born           2   2.3150961242038361E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.8814903869372195     
 Born           1   5.8152025428048287E-002
 Born           2   2.2079012328997546E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   5.0983466894695484     
 Born           1   5.8152025428719063E-002
 Born           2   2.2079012335463730E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.775080365697482     
 Born           1   5.8152025428047746E-002
 Born           2   2.2079012328639447E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.8935902504033875     
 Born           1   6.2595069981964180E-002
 Born           2   2.3150961241455832E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   10.201281457450740     
 Born           1   5.8152025428725815E-002
 Born           2   2.2079012335359785E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.775080365684781     
 Born           1   5.8152025428723761E-002
 Born           2   2.2079012335313392E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   10.192228170570729     
 Born           1   6.2595069981966997E-002
 Born           2   2.3150961241078679E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.8814903869373643     
 Born           1   5.8152025428052291E-002
 Born           2   2.2079012329150819E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.775080365702484     
 Born           1   5.8152025428727487E-002
 Born           2   2.2079012335900365E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   5.0983466894563314     
 Born           1   5.8152025428049862E-002
 Born           2   2.2079012328872209E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.8935902504036193     
 Born           1   6.2595069981962376E-002
 Born           2   2.3150961240493370E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.15638082559519     
 Born           1   3.4264946723809911E-003
 Born           2   6.0065414933673477E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   313.71283283695431     
 Born           1   6.1474315906389902E-002
 Born           2   2.2848449495814092E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7380169181902874     
 Born           1   5.7099115413835007E-002
 Born           2   2.1790034238398104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9739978333963508     
 Born           1   5.7099115414504492E-002
 Born           2   2.1790034244852259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.487912546531581     
 Born           1   5.7099115413824363E-002
 Born           2   2.1790034238482677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7498959084105143     
 Born           1   6.1474315906389979E-002
 Born           2   2.2848449495682031E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9525201930479863     
 Born           1   5.7099115414502202E-002
 Born           2   2.1790034245334358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.487912546519196     
 Born           1   5.7099115414503569E-002
 Born           2   2.1790034245072881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9436173307168136     
 Born           1   6.1474315906389701E-002
 Born           2   2.2848449495892160E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7380169181904206     
 Born           1   5.7099115413829241E-002
 Born           2   2.1790034238549361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.487912546536524     
 Born           1   5.7099115414498323E-002
 Born           2   2.1790034245607582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9739978333833594     
 Born           1   5.7099115413832974E-002
 Born           2   2.1790034238325693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7498959084107444     
 Born           1   6.1474315906387592E-002
 Born           2   2.2848449495621744E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   406.12786048867531     
 Born           1   3.4264946723809911E-003
 Born           2   6.0065414933673477E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.71283283695431     
 Born           1   6.1474315906389902E-002
 Born           2   2.2848449495814092E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.7380169181902874     
 Born           1   5.7099115413835007E-002
 Born           2   2.1790034238398104E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9739978333963508     
 Born           1   5.7099115414504492E-002
 Born           2   2.1790034244852259E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.487912546531581     
 Born           1   5.7099115413824363E-002
 Born           2   2.1790034238482677E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.7498959084105143     
 Born           1   6.1474315906389979E-002
 Born           2   2.2848449495682031E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.9525201930479863     
 Born           1   5.7099115414502202E-002
 Born           2   2.1790034245334358E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.487912546519196     
 Born           1   5.7099115414503569E-002
 Born           2   2.1790034245072881E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.9436173307168136     
 Born           1   6.1474315906389701E-002
 Born           2   2.2848449495892160E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.7380169181904206     
 Born           1   5.7099115413829241E-002
 Born           2   2.1790034238549361E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.487912546536524     
 Born           1   5.7099115414498323E-002
 Born           2   2.1790034245607582E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9739978333833594     
 Born           1   5.7099115413832974E-002
 Born           2   2.1790034238325693E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.7498959084107444     
 Born           1   6.1474315906387592E-002
 Born           2   2.2848449495621744E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.65733755532045     
 Born           1   3.3620229345762494E-003
 Born           2   5.8747430674050786E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   309.77819493739196     
 Born           1   6.0816251293016238E-002
 Born           2   2.2666554731905003E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6553213318830826     
 Born           1   5.6481337835360738E-002
 Born           2   2.1616301441643092E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9023246642797060     
 Born           1   5.6481337836037024E-002
 Born           2   2.1616301447508133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.322391646370335     
 Born           1   5.6481337835356291E-002
 Born           2   2.1616301441595059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6670705992683281     
 Born           1   6.0816251293010520E-002
 Born           2   2.2666554732409569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8091356861203565     
 Born           1   5.6481337836032666E-002
 Born           2   2.1616301447593470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.322391646358131     
 Born           1   5.6481337836034574E-002
 Born           2   2.1616301447584040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8003218081121961     
 Born           1   6.0816251293015093E-002
 Born           2   2.2666554732280454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6553213318832078     
 Born           1   5.6481337835360967E-002
 Born           2   2.1616301441256336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   11.322391646375218     
 Born           1   5.6481337836032056E-002
 Born           2   2.1616301447678854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9023246642668852     
 Born           1   5.6481337835367594E-002
 Born           2   2.1616301442220736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6670705992685519     
 Born           1   6.0816251293004872E-002
 Born           2   2.2666554732681562E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.28463623697996     
 Born           1   3.3620229345762494E-003
 Born           2   5.8747430674050786E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.77819493739196     
 Born           1   6.0816251293016238E-002
 Born           2   2.2666554731905003E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.6553213318830826     
 Born           1   5.6481337835360738E-002
 Born           2   2.1616301441643092E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.9023246642797060     
 Born           1   5.6481337836037024E-002
 Born           2   2.1616301447508133E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   11.322391646370335     
 Born           1   5.6481337835356291E-002
 Born           2   2.1616301441595059E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.6670705992683281     
 Born           1   6.0816251293010520E-002
 Born           2   2.2666554732409569E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.8091356861203565     
 Born           1   5.6481337836032666E-002
 Born           2   2.1616301447593470E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   11.322391646358131     
 Born           1   5.6481337836034574E-002
 Born           2   2.1616301447584040E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.8003218081121961     
 Born           1   6.0816251293015093E-002
 Born           2   2.2666554732280454E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.6553213318832078     
 Born           1   5.6481337835360967E-002
 Born           2   2.1616301441256336E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   11.322391646375218     
 Born           1   5.6481337836032056E-002
 Born           2   2.1616301447678854E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.9023246642668852     
 Born           1   5.6481337835367594E-002
 Born           2   2.1616301442220736E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.6670705992685519     
 Born           1   6.0816251293004872E-002
 Born           2   2.2666554732681562E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.49283589945958     
 Born           1   3.1435793873825406E-003
 Born           2   5.4064140797262363E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   294.56453997212566     
 Born           1   5.8180892380773883E-002
 Born           2   2.1913590976291219E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3330629792409923     
 Born           1   5.4009910314636415E-002
 Born           2   2.0897261744493752E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6230158425793046     
 Born           1   5.4009910315299309E-002
 Born           2   2.0897261750428772E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.677355120188677     
 Born           1   5.4009910314634764E-002
 Born           2   2.0897261744859334E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3442924434031260     
 Born           1   5.8180892380774958E-002
 Born           2   2.1913590975805477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2503602199039161     
 Born           1   5.4009910315295291E-002
 Born           2   2.0897261750535545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.677355120177188     
 Born           1   5.4009910315299101E-002
 Born           2   2.0897261750477518E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2419066027126622     
 Born           1   5.8180892380776103E-002
 Born           2   2.1913590975789610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3330629792411299     
 Born           1   5.4009910314639455E-002
 Born           2   2.0897261744487927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.677355120193395     
 Born           1   5.4009910315291815E-002
 Born           2   2.0897261750391381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6230158425670531     
 Born           1   5.4009910314638560E-002
 Born           2   2.0897261744554928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3442924434033365     
 Born           1   5.8180892380776263E-002
 Born           2   2.1913590976405388E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   402.22610467094074     
 Born           1   3.1435793873825406E-003
 Born           2   5.4064140797262363E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.56453997212566     
 Born           1   5.8180892380773883E-002
 Born           2   2.1913590976291219E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3330629792409923     
 Born           1   5.4009910314636415E-002
 Born           2   2.0897261744493752E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6230158425793046     
 Born           1   5.4009910315299309E-002
 Born           2   2.0897261750428772E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.677355120188677     
 Born           1   5.4009910314634764E-002
 Born           2   2.0897261744859334E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3442924434031260     
 Born           1   5.8180892380774958E-002
 Born           2   2.1913590975805477E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2503602199039161     
 Born           1   5.4009910315295291E-002
 Born           2   2.0897261750535545E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.677355120177188     
 Born           1   5.4009910315299101E-002
 Born           2   2.0897261750477518E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2419066027126622     
 Born           1   5.8180892380776103E-002
 Born           2   2.1913590975789610E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3330629792411299     
 Born           1   5.4009910314639455E-002
 Born           2   2.0897261744487927E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.677355120193395     
 Born           1   5.4009910315291815E-002
 Born           2   2.0897261750391381E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6230158425670531     
 Born           1   5.4009910314638560E-002
 Born           2   2.0897261744554928E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3442924434033365     
 Born           1   5.8180892380776263E-002
 Born           2   2.1913590976405388E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   311.72376199860730     
 Born           1   2.6620672219424598E-003
 Born           2   4.1447205720417341E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   244.31234420644051     
 Born           1   4.8733723271062276E-002
 Born           2   1.9016207198345242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2508900424733431     
 Born           1   4.5171391131802095E-002
 Born           2   1.8131489511793680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6850369361017239     
 Born           1   4.5171391132380223E-002
 Born           2   1.8131489516847796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5111401474534034     
 Born           1   4.5171391131800916E-002
 Born           2   1.8131489512123871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2602504661658438     
 Born           1   4.8733723271069541E-002
 Born           2   1.9016207198214292E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3737939017020508     
 Born           1   4.5171391132382582E-002
 Born           2   1.8131489516769997E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5111401474442214     
 Born           1   4.5171391132377565E-002
 Born           2   1.8131489516939135E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3666667934663117     
 Born           1   4.8733723271064427E-002
 Born           2   1.9016207198327474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2508900424734355     
 Born           1   4.5171391131804149E-002
 Born           2   1.8131489511504057E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5111401474573878     
 Born           1   4.5171391132376261E-002
 Born           2   1.8131489516832558E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6850369360913930     
 Born           1   4.5171391131804330E-002
 Born           2   1.8131489511726310E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2602504661660072     
 Born           1   4.8733723271062450E-002
 Born           2   1.9016207198576583E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   392.87607249351646     
 Born           1   2.6620672219424598E-003
 Born           2   4.1447205720417341E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.31234420644051     
 Born           1   4.8733723271062276E-002
 Born           2   1.9016207198345242E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2508900424733431     
 Born           1   4.5171391131802095E-002
 Born           2   1.8131489511793680E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6850369361017239     
 Born           1   4.5171391132380223E-002
 Born           2   1.8131489516847796E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.5111401474534034     
 Born           1   4.5171391131800916E-002
 Born           2   1.8131489512123871E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2602504661658438     
 Born           1   4.8733723271069541E-002
 Born           2   1.9016207198214292E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.3737939017020508     
 Born           1   4.5171391132382582E-002
 Born           2   1.8131489516769997E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.5111401474442214     
 Born           1   4.5171391132377565E-002
 Born           2   1.8131489516939135E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.3666667934663117     
 Born           1   4.8733723271064427E-002
 Born           2   1.9016207198327474E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2508900424734355     
 Born           1   4.5171391131804149E-002
 Born           2   1.8131489511504057E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.5111401474573878     
 Born           1   4.5171391132376261E-002
 Born           2   1.8131489516832558E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6850369360913930     
 Born           1   4.5171391131804330E-002
 Born           2   1.8131489511726310E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2602504661660072     
 Born           1   4.8733723271062450E-002
 Born           2   1.9016207198576583E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.34622455112381     
 Born           1   2.4476597190577964E-003
 Born           2   3.2130041053804126E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   199.80255185179985     
 Born           1   3.9691887486883209E-002
 Born           2   1.6073787457852442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2805528146170815     
 Born           1   3.6730184201568407E-002
 Born           2   1.5323575070792133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8439568548783400     
 Born           1   3.6730184202054365E-002
 Born           2   1.5323575076431987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5686624287656192     
 Born           1   3.6730184201568976E-002
 Born           2   1.5323575071023691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2881100427523018     
 Born           1   3.9691887486884493E-002
 Born           2   1.6073787457269689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6910063548326608     
 Born           1   3.6730184202053560E-002
 Born           2   1.5323575076257328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5686624287584507     
 Born           1   3.6730184202060104E-002
 Born           2   1.5323575076085446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6851891947746722     
 Born           1   3.9691887486886096E-002
 Born           2   1.6073787457161642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2805528146171641     
 Born           1   3.6730184201570808E-002
 Born           2   1.5323575071260649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5686624287689366     
 Born           1   3.6730184202056537E-002
 Born           2   1.5323575076581084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8439568548698819     
 Born           1   3.6730184201570364E-002
 Born           2   1.5323575070745222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2881100427524301     
 Born           1   3.9691887486886304E-002
 Born           2   1.6073787457362138E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   383.64768266773177     
 Born           1   2.4476597190577964E-003
 Born           2   3.2130041053804126E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   199.80255185179985     
 Born           1   3.9691887486883209E-002
 Born           2   1.6073787457852442E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2805528146170815     
 Born           1   3.6730184201568407E-002
 Born           2   1.5323575070792133E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8439568548783400     
 Born           1   3.6730184202054365E-002
 Born           2   1.5323575076431987E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.5686624287656192     
 Born           1   3.6730184201568976E-002
 Born           2   1.5323575071023691E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.2881100427523018     
 Born           1   3.9691887486884493E-002
 Born           2   1.6073787457269689E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6910063548326608     
 Born           1   3.6730184202053560E-002
 Born           2   1.5323575076257328E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.5686624287584507     
 Born           1   3.6730184202060104E-002
 Born           2   1.5323575076085446E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6851891947746722     
 Born           1   3.9691887486886096E-002
 Born           2   1.6073787457161642E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2805528146171641     
 Born           1   3.6730184201570808E-002
 Born           2   1.5323575071260649E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.5686624287689366     
 Born           1   3.6730184202056537E-002
 Born           2   1.5323575076581084E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8439568548698819     
 Born           1   3.6730184201570364E-002
 Born           2   1.5323575070745222E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.2881100427524301     
 Born           1   3.9691887486886304E-002
 Born           2   1.6073787457362138E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.21218681694884     
 Born           1   2.2941047887222155E-003
 Born           2   2.9381139601926404E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   202.15867386985681     
 Born           1   3.9169118699360801E-002
 Born           2   1.6052594193513282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1525711504003660     
 Born           1   3.6223986477218868E-002
 Born           2   1.5302681456495383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7330670052023005     
 Born           1   3.6223986477717657E-002
 Born           2   1.5302681461767064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3126237868572739     
 Born           1   3.6223986477215392E-002
 Born           2   1.5302681456307352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1600530575299746     
 Born           1   3.9169118699358102E-002
 Born           2   1.6052594193189960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4692546992554902     
 Born           1   3.6223986477712487E-002
 Born           2   1.5302681461612191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3126237868502848     
 Born           1   3.6223986477715332E-002
 Born           2   1.5302681461418148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4634542940515827     
 Born           1   3.9169118699358810E-002
 Born           2   1.6052594193620675E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1525711504004419     
 Born           1   3.6223986477220603E-002
 Born           2   1.5302681456714812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3126237868606134     
 Born           1   3.6223986477713507E-002
 Born           2   1.5302681461101198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7330670051938291     
 Born           1   3.6223986477216565E-002
 Born           2   1.5302681456329795E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1600530575301096     
 Born           1   3.9169118699357464E-002
 Born           2   1.6052594193559583E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.46638146487021     
 Born           1   2.2941047887222155E-003
 Born           2   2.9381139601926404E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.15867386985681     
 Born           1   3.9169118699360801E-002
 Born           2   1.6052594193513282E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1525711504003660     
 Born           1   3.6223986477218868E-002
 Born           2   1.5302681456495383E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7330670052023005     
 Born           1   3.6223986477717657E-002
 Born           2   1.5302681461767064E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3126237868572739     
 Born           1   3.6223986477215392E-002
 Born           2   1.5302681456307352E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1600530575299746     
 Born           1   3.9169118699358102E-002
 Born           2   1.6052594193189960E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4692546992554902     
 Born           1   3.6223986477712487E-002
 Born           2   1.5302681461612191E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3126237868502848     
 Born           1   3.6223986477715332E-002
 Born           2   1.5302681461418148E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4634542940515827     
 Born           1   3.9169118699358810E-002
 Born           2   1.6052594193620675E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1525711504004419     
 Born           1   3.6223986477220603E-002
 Born           2   1.5302681456714812E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3126237868606134     
 Born           1   3.6223986477713507E-002
 Born           2   1.5302681461101198E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7330670051938291     
 Born           1   3.6223986477216565E-002
 Born           2   1.5302681456329795E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1600530575301096     
 Born           1   3.9169118699357464E-002
 Born           2   1.6052594193559583E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.01850422775559     
 Born           1   2.0248582416578626E-003
 Born           2   2.7376393361367198E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   226.24998699055851     
 Born           1   4.2049406067134289E-002
 Born           2   1.7333699034827887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2979339336963021     
 Born           1   3.8871631406787399E-002
 Born           2   1.6523666968490931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8591670163751020     
 Born           1   3.8871631407321840E-002
 Born           2   1.6523666972362863E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6039944844811558     
 Born           1   3.8871631406787940E-002
 Born           2   1.6523666968464975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3060609094619955     
 Born           1   4.2049406067137848E-002
 Born           2   1.7333699035069970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7218032474191158     
 Born           1   3.8871631407327842E-002
 Born           2   1.6523666972341380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6039944844737715     
 Born           1   3.8871631407321826E-002
 Born           2   1.6523666972692361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7154469846415781     
 Born           1   4.2049406067137536E-002
 Born           2   1.7333699034950304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2979339336963656     
 Born           1   3.8871631406784610E-002
 Born           2   1.6523666968181172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6039944844848435     
 Born           1   3.8871631407319321E-002
 Born           2   1.6523666972708854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8591670163657872     
 Born           1   3.8871631406784839E-002
 Born           2   1.6523666967749762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3060609094621203     
 Born           1   4.2049406067136572E-002
 Born           2   1.7333699035517291E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   375.60728479943407     
 Born           1   2.0248582416578626E-003
 Born           2   2.7376393361367198E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.24998699055851     
 Born           1   4.2049406067134289E-002
 Born           2   1.7333699034827887E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.2979339336963021     
 Born           1   3.8871631406787399E-002
 Born           2   1.6523666968490931E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8591670163751020     
 Born           1   3.8871631407321840E-002
 Born           2   1.6523666972362863E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.6039944844811558     
 Born           1   3.8871631406787940E-002
 Born           2   1.6523666968464975E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3060609094619955     
 Born           1   4.2049406067137848E-002
 Born           2   1.7333699035069970E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7218032474191158     
 Born           1   3.8871631407327842E-002
 Born           2   1.6523666972341380E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.6039944844737715     
 Born           1   3.8871631407321826E-002
 Born           2   1.6523666972692361E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7154469846415781     
 Born           1   4.2049406067137536E-002
 Born           2   1.7333699034950304E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.2979339336963656     
 Born           1   3.8871631406784610E-002
 Born           2   1.6523666968181172E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.6039944844848435     
 Born           1   3.8871631407319321E-002
 Born           2   1.6523666972708854E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8591670163657872     
 Born           1   3.8871631406784839E-002
 Born           2   1.6523666967749762E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3060609094621203     
 Born           1   4.2049406067136572E-002
 Born           2   1.7333699035517291E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.78244947759799     
 Born           1   1.7499147393771697E-003
 Born           2   2.5452549708229331E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.02725091005115     
 Born           1   4.5115686517807188E-002
 Born           2   1.8689682481784191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4571127602286942     
 Born           1   4.1691454416961399E-002
 Born           2   1.7816031776413455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9972475943368972     
 Born           1   4.1691454417553050E-002
 Born           2   1.7816031782277134E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9230412093513456     
 Born           1   4.1691454416965999E-002
 Born           2   1.7816031776521669E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4659287312569700     
 Born           1   4.5115686517810616E-002
 Born           2   1.8689682482315745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9983338785283138     
 Born           1   4.1691454417552891E-002
 Born           2   1.7816031782357973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9230412093435545     
 Born           1   4.1691454417553279E-002
 Born           2   1.7816031781944721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9913856388434548     
 Born           1   4.5115686517810380E-002
 Born           2   1.8689682482418105E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4571127602287830     
 Born           1   4.1691454416963848E-002
 Born           2   1.7816031776792570E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9230412093553797     
 Born           1   4.1691454417559129E-002
 Born           2   1.7816031782041402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9972475943266992     
 Born           1   4.1691454416964119E-002
 Born           2   1.7816031776082833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4659287312570815     
 Born           1   4.5115686517809672E-002
 Born           2   1.8689682482114350E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.18775233729093     
 Born           1   1.7499147393771697E-003
 Born           2   2.5452549708229331E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.02725091005115     
 Born           1   4.5115686517807188E-002
 Born           2   1.8689682481784191E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4571127602286942     
 Born           1   4.1691454416961399E-002
 Born           2   1.7816031776413455E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9972475943368972     
 Born           1   4.1691454417553050E-002
 Born           2   1.7816031782277134E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9230412093513456     
 Born           1   4.1691454416965999E-002
 Born           2   1.7816031776521669E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4659287312569700     
 Born           1   4.5115686517810616E-002
 Born           2   1.8689682482315745E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9983338785283138     
 Born           1   4.1691454417552891E-002
 Born           2   1.7816031782357973E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9230412093435545     
 Born           1   4.1691454417553279E-002
 Born           2   1.7816031781944721E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9913856388434548     
 Born           1   4.5115686517810380E-002
 Born           2   1.8689682482418105E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4571127602287830     
 Born           1   4.1691454416963848E-002
 Born           2   1.7816031776792570E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9230412093553797     
 Born           1   4.1691454417559129E-002
 Born           2   1.7816031782041402E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9972475943266992     
 Born           1   4.1691454416964119E-002
 Born           2   1.7816031776082833E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4659287312570815     
 Born           1   4.5115686517809672E-002
 Born           2   1.8689682482114350E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.29786885985521     
 Born           1   1.4773366227701424E-003
 Born           2   2.3698214240900412E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.41864866074837     
 Born           1   4.8217592919869524E-002
 Born           2   2.0054797801178839E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6222232696345507     
 Born           1   4.4558661711984533E-002
 Born           2   1.9117110868579690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1404692057207635     
 Born           1   4.4558661716916491E-002
 Born           2   1.9117110875677379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2539603272490760     
 Born           1   4.4558661711985983E-002
 Born           2   1.9117110868702985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6317372545423203     
 Born           1   4.8217592919866735E-002
 Born           2   2.0054797801813477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2851485980523307     
 Born           1   4.4558661716912099E-002
 Born           2   1.9117110875858766E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2539603272408799     
 Born           1   4.4558661716918059E-002
 Born           2   1.9117110875832972E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2776023491779718     
 Born           1   4.8217592919869490E-002
 Born           2   2.0054797801721697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6222232696346328     
 Born           1   4.4558661711987434E-002
 Born           2   1.9117110868536056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2539603272535000     
 Born           1   4.4558661716906693E-002
 Born           2   1.9117110874907300E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1404692057096684     
 Born           1   4.4558661711982965E-002
 Born           2   1.9117110868915765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6317372545424638     
 Born           1   4.8217592919868879E-002
 Born           2   2.0054797801764837E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   369.59727474283159     
 Born           1   1.4773366227701424E-003
 Born           2   2.3698214240900412E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.41864866074837     
 Born           1   4.8217592919869524E-002
 Born           2   2.0054797801178839E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6222232696345507     
 Born           1   4.4558661711984533E-002
 Born           2   1.9117110868579690E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1404692057207635     
 Born           1   4.4558661716916491E-002
 Born           2   1.9117110875677379E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.2539603272490760     
 Born           1   4.4558661711985983E-002
 Born           2   1.9117110868702985E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6317372545423203     
 Born           1   4.8217592919866735E-002
 Born           2   2.0054797801813477E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2851485980523307     
 Born           1   4.4558661716912099E-002
 Born           2   1.9117110875858766E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.2539603272408799     
 Born           1   4.4558661716918059E-002
 Born           2   1.9117110875832972E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2776023491779718     
 Born           1   4.8217592919869490E-002
 Born           2   2.0054797801721697E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6222232696346328     
 Born           1   4.4558661711987434E-002
 Born           2   1.9117110868536056E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.2539603272535000     
 Born           1   4.4558661716906693E-002
 Born           2   1.9117110874907300E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1404692057096684     
 Born           1   4.4558661711982965E-002
 Born           2   1.9117110868915765E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6317372545424638     
 Born           1   4.8217592919868879E-002
 Born           2   2.0054797801764837E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.49666569352866     
 Born           1   1.2213484673465097E-003
 Born           2   2.2221604543741942E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.54875955486477     
 Born           1   5.1096677669608681E-002
 Born           2   2.1316916607423735E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7787795807306379     
 Born           1   4.7277572716473835E-002
 Born           2   2.0320031862711783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2762669254833758     
 Born           1   4.7277572721710875E-002
 Born           2   2.0320031869130230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5677208520027834     
 Born           1   4.7277572716468132E-002
 Born           2   2.0320031862353438E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7889413843177495     
 Born           1   5.1096677669604247E-002
 Born           2   2.1316916607493292E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5570863144346285     
 Born           1   4.7277572721710487E-002
 Born           2   2.0320031869437233E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5677208519941752     
 Born           1   4.7277572721711611E-002
 Born           2   2.0320031869893487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5489865506774150     
 Born           1   5.1096677669610548E-002
 Born           2   2.1316916608650556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7787795807307250     
 Born           1   4.7277572716473502E-002
 Born           2   2.0320031862668789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5677208520075174     
 Born           1   4.7277572721706067E-002
 Born           2   2.0320031869223502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2762669254715457     
 Born           1   4.7277572716466584E-002
 Born           2   2.0320031862501963E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7889413843178819     
 Born           1   5.1096677669608410E-002
 Born           2   2.1316916607946838E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   367.41280188115383     
 Born           1   1.2213484673465097E-003
 Born           2   2.2221604543741942E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.54875955486477     
 Born           1   5.1096677669608681E-002
 Born           2   2.1316916607423735E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7787795807306379     
 Born           1   4.7277572716473835E-002
 Born           2   2.0320031862711783E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2762669254833758     
 Born           1   4.7277572721710875E-002
 Born           2   2.0320031869130230E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5677208520027834     
 Born           1   4.7277572716468132E-002
 Born           2   2.0320031862353438E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7889413843177495     
 Born           1   5.1096677669604247E-002
 Born           2   2.1316916607493292E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5570863144346285     
 Born           1   4.7277572721710487E-002
 Born           2   2.0320031869437233E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5677208519941752     
 Born           1   4.7277572721711611E-002
 Born           2   2.0320031869893487E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5489865506774150     
 Born           1   5.1096677669610548E-002
 Born           2   2.1316916608650556E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7787795807307250     
 Born           1   4.7277572716473502E-002
 Born           2   2.0320031862668789E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5677208520075174     
 Born           1   4.7277572721706067E-002
 Born           2   2.0320031869223502E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2762669254715457     
 Born           1   4.7277572716466584E-002
 Born           2   2.0320031862501963E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7889413843178819     
 Born           1   5.1096677669608410E-002
 Born           2   2.1316916607946838E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.50250884634971     
 Born           1   1.0076902054190471E-003
 Born           2   2.1141001220416198E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.73052718518119     
 Born           1   5.3390182876661516E-002
 Born           2   2.2319307777812712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9057069797287478     
 Born           1   4.9440721084617396E-002
 Born           2   2.1275411288627265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3863617639540458     
 Born           1   4.9440721090095792E-002
 Born           2   2.1275411294526344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8220910970623558     
 Born           1   4.9440721084614385E-002
 Born           2   2.1275411288340220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9163841616468615     
 Born           1   5.3390182876664936E-002
 Born           2   2.2319307777838977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7775464356033854     
 Born           1   4.9440721090094356E-002
 Born           2   2.1275411294671462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8220910970535424     
 Born           1   4.9440721090099088E-002
 Born           2   2.1275411295374516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7690073887359308     
 Born           1   5.3390182876669828E-002
 Born           2   2.2319307778174987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9057069797288566     
 Born           1   4.9440721084616855E-002
 Born           2   2.1275411288759977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8220910970674487     
 Born           1   4.9440721090091531E-002
 Born           2   2.1275411294200230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3863617639416121     
 Born           1   4.9440721084609160E-002
 Born           2   2.1275411287958716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9163841616470187     
 Born           1   5.3390182876676330E-002
 Born           2   2.2319307778200176E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   365.93717515930058     
 Born           1   1.0076902054190471E-003
 Born           2   2.1141001220416198E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.73052718518119     
 Born           1   5.3390182876661516E-002
 Born           2   2.2319307777812712E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9057069797287478     
 Born           1   4.9440721084617396E-002
 Born           2   2.1275411288627265E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3863617639540458     
 Born           1   4.9440721090095792E-002
 Born           2   2.1275411294526344E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8220910970623558     
 Born           1   4.9440721084614385E-002
 Born           2   2.1275411288340220E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9163841616468615     
 Born           1   5.3390182876664936E-002
 Born           2   2.2319307777838977E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.7775464356033854     
 Born           1   4.9440721090094356E-002
 Born           2   2.1275411294671462E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8220910970535424     
 Born           1   4.9440721090099088E-002
 Born           2   2.1275411295374516E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.7690073887359308     
 Born           1   5.3390182876669828E-002
 Born           2   2.2319307778174987E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9057069797288566     
 Born           1   4.9440721084616855E-002
 Born           2   2.1275411288759977E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8220910970674487     
 Born           1   4.9440721090091531E-002
 Born           2   2.1275411294200230E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3863617639416121     
 Born           1   4.9440721084609160E-002
 Born           2   2.1275411287958716E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9163841616470187     
 Born           1   5.3390182876676330E-002
 Born           2   2.2319307778200176E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.61681289948297     
 Born           1   8.7877147742022182E-004
 Born           2   2.0563164786874862E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   338.94323948007843     
 Born           1   5.4703373116783152E-002
 Born           2   2.2891859813264036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9795540412592589     
 Born           1   5.0677986901940746E-002
 Born           2   2.1821113599484757E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4504140436534891     
 Born           1   5.0677986907579360E-002
 Born           2   2.1821113605872508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9700794622076048     
 Born           1   5.0677986901937221E-002
 Born           2   2.1821113599543318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9905254261087832     
 Born           1   5.4703373116783346E-002
 Born           2   2.2891859813296779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9058042402741417     
 Born           1   5.0677986907579992E-002
 Born           2   2.1821113605877514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9700794621986173     
 Born           1   5.0677986907575419E-002
 Born           2   2.1821113605710493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8970150502700331     
 Born           1   5.4703373116777698E-002
 Born           2   2.2891859813505699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9795540412593544     
 Born           1   5.0677986901948059E-002
 Born           2   2.1821113599053784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9700794622127891     
 Born           1   5.0677986907577917E-002
 Born           2   2.1821113606114101E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4504140436406252     
 Born           1   5.0677986901947310E-002
 Born           2   2.1821113599699229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9905254261089231     
 Born           1   5.4703373116784089E-002
 Born           2   2.2891859812595156E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   365.36120150369084     
 Born           1   8.7877147742022182E-004
 Born           2   2.0563164786874862E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.94323948007843     
 Born           1   5.4703373116783152E-002
 Born           2   2.2891859813264036E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9795540412592589     
 Born           1   5.0677986901940746E-002
 Born           2   2.1821113599484757E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4504140436534891     
 Born           1   5.0677986907579360E-002
 Born           2   2.1821113605872508E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9700794622076048     
 Born           1   5.0677986901937221E-002
 Born           2   2.1821113599543318E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9905254261087832     
 Born           1   5.4703373116783346E-002
 Born           2   2.2891859813296779E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.9058042402741417     
 Born           1   5.0677986907579992E-002
 Born           2   2.1821113605877514E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9700794621986173     
 Born           1   5.0677986907575419E-002
 Born           2   2.1821113605710493E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8970150502700331     
 Born           1   5.4703373116777698E-002
 Born           2   2.2891859813505699E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9795540412593544     
 Born           1   5.0677986901948059E-002
 Born           2   2.1821113599053784E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9700794622127891     
 Born           1   5.0677986907577917E-002
 Born           2   2.1821113606114101E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4504140436406252     
 Born           1   5.0677986901947310E-002
 Born           2   2.1821113599699229E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9905254261089231     
 Born           1   5.4703373116784089E-002
 Born           2   2.2891859812595156E-004
 end RHOVAL
10.11.2023 12:25:31:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:31:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.87705228
          p =  0.94842581
          d =  9.98463124
          ns   9.98463124
          -------------------
          TOT 11.80701856
   ==========================
      2   s =  0.71266360
          p =  0.71200062
          d =  9.54832486
          ns   9.54832486
          -------------------
          TOT 10.96887216
   ==========================
      3   s =  0.71267210
          p =  0.71197652
          d =  9.54833426
          ns   9.54833426
          -------------------
          TOT 10.96886586
   ==========================
      4   s =  0.71267210
          p =  0.71197652
          d =  9.54833426
          ns   9.54833426
          -------------------
          TOT 10.96886586
   ==========================
      5   s =  0.71267210
          p =  0.71197652
          d =  9.54833426
          ns   9.54833426
          -------------------
          TOT 10.96886586
   ==========================
      6   s =  0.71266360
          p =  0.71200062
          d =  9.54832486
          ns   9.54832486
          -------------------
          TOT 10.96887216
   ==========================
      7   s =  0.71267210
          p =  0.71197652
          d =  9.54833426
          ns   9.54833426
          -------------------
          TOT 10.96886586
   ==========================
      8   s =  0.71267210
          p =  0.71197652
          d =  9.54833426
          ns   9.54833426
          -------------------
          TOT 10.96886586
   ==========================
      9   s =  0.71266360
          p =  0.71200062
          d =  9.54832486
          ns   9.54832486
          -------------------
          TOT 10.96887216
   ==========================
     10   s =  0.71267210
          p =  0.71197652
          d =  9.54833426
          ns   9.54833426
          -------------------
          TOT 10.96886586
   ==========================
     11   s =  0.71267210
          p =  0.71197652
          d =  9.54833426
          ns   9.54833426
          -------------------
          TOT 10.96886586
   ==========================
     12   s =  0.71267210
          p =  0.71197652
          d =  9.54833426
          ns   9.54833426
          -------------------
          TOT 10.96886586
   ==========================
     13   s =  0.71266360
          p =  0.71200062
          d =  9.54832486
          ns   9.54832486
          -------------------
          TOT 10.96887216

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

10.11.2023 12:25:31:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:25:31:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   30.000000         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
10.11.2023 12:25:31:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:31:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.807019
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.192981

  Atom    2 charge in wigner seitz cell =   28.968872
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031128

  Atom    3 charge in wigner seitz cell =   28.968866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031134

  Atom    4 charge in wigner seitz cell =   28.968866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031134

  Atom    5 charge in wigner seitz cell =   28.968866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031134

  Atom    6 charge in wigner seitz cell =   28.968872
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031128

  Atom    7 charge in wigner seitz cell =   28.968866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031134

  Atom    8 charge in wigner seitz cell =   28.968866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031134

  Atom    9 charge in wigner seitz cell =   28.968872
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031128

  Atom   10 charge in wigner seitz cell =   28.968866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031134

  Atom   11 charge in wigner seitz cell =   28.968866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031134

  Atom   12 charge in wigner seitz cell =   28.968866
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031134

  Atom   13 charge in wigner seitz cell =   28.968872
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.031128

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:25:31:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:31:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:31:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:31:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:25:31:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:31:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:25:32:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:32:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:32:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  8.3291D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.8549D-02
      rms-error for atom  2 :v+ + v- =  6.9825D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.7247D-02
      rms-error for atom  3 :v+ + v- =  6.9843D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.7271D-02
      rms-error for atom  4 :v+ + v- =  6.9843D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.7271D-02
      rms-error for atom  5 :v+ + v- =  6.9843D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.7271D-02
      rms-error for atom  6 :v+ + v- =  6.9825D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.7247D-02
      rms-error for atom  7 :v+ + v- =  6.9843D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.7271D-02
      rms-error for atom  8 :v+ + v- =  6.9843D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.7271D-02
      rms-error for atom  9 :v+ + v- =  6.9825D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.7247D-02
      rms-error for atom 10 :v+ + v- =  6.9843D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.7271D-02
      rms-error for atom 11 :v+ + v- =  6.9843D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.7271D-02
      rms-error for atom 12 :v+ + v- =  6.9843D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.7271D-02
      rms-error for atom 13 :v+ + v- =  6.9825D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.7247D-02
      ITERATION   5 average rms-error : v+ + v- =  2.8270D-02
10.11.2023 12:25:32:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.7068370167997368E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.7954673030018309E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.8713775322811795E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.3177650006048163E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   7.7528372902836970E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.5909969907514719E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   8.5809670071954129E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   1.6245442391682822E-014
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.6425309309434839E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.4566453835611581E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   3.4994145173523036E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.3398714471722471E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.8239168099002563E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.1140556734986320E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   8.8579461103440392E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.1628958259892862E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   9.5661526606496175E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.7783623874054330E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   3.9883165760551024E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   5.2082058931472226E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   1.0277417283407418E-014
 cutting pot. ispin           1 iatom           1 ilm          24 rms   7.9495051804386337E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   9.2185812035571567E-017
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.1699749370298937E-016
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.9221371140391408E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.4253449723406069E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.4515410117944464E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.7492576294112164E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   5.6757348606850026E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.2721385354432219E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   5.6757348606964995E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   7.8898978589855233E-019
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.4515410117586558E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   3.2249588180545152E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.8916011800025296E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.6204546477801151E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   8.2740770425202224E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.9071204788897791E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.1316698597652031E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   3.9779279119443502E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.3803378727941490E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   4.9014944856881986E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   4.0989888145508729E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.4959042363967930E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   9.5533531909798564E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.3182793352354126E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.2742901974038567E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.0826242602486878E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   7.2845473800996631E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.1357125440771221E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.8710833211690747E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   6.0738648550689002E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   3.4962312561857277E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.2100839659839825E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   8.6338619510938394E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.2644975234120784E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.2782951417588645E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   3.0578940569775078E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.3864152021955161E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.2488998875593040E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.8926985349424858E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.4959042363842358E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.8482582818583509E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   9.5533531909754133E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   6.0738648550685414E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   5.2498461777977574E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.1357125440805037E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   7.2845473800919034E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.6958169830384591E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.8710833211508861E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   6.9159975422633529E-018
 cutting pot. ispin           1 iatom           4 ilm          17 rms   7.1084883656635751E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.3864152022091662E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   5.1434663160917207E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.2782951419196045E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.7160185846557002E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   3.0578940569766692E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.3742786445840003E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.0380897546976301E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.7573211697379224E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.8211708934239084E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.4959042363975173E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   9.5533531909793761E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.5042184645613131E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.6401697470188375E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.6112736559768632E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   7.2845473800998940E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.1357125440774712E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.8710833211691321E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   6.0738648550684297E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   3.2738603999880253E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.5584584923067447E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.9383648723554895E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.4557526553925307E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.2782951417589006E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   3.0578940569774520E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.3864152021954787E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.4236473864525001E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.9135817438962787E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   6.0116919370215858E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.9893616008051364E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.4515410117945136E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.0618476650417911E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   5.6757348606853854E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   3.3528136571471742E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   5.6757348606967814E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.7067062781346997E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.4515410117586504E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   3.2215223375203103E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.1414833928639751E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.6204546477800934E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.7243217590412265E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.3161794028232575E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.9928904673025325E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.1996333529717579E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.9043496653147550E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.4206519061050753E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.4959042363840786E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.1992341051207036E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   9.5533531909751607E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   6.0738648550684286E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.0368202474871859E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.1357125440805948E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   7.2845473800921365E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.7212315560694798E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.8710833211509056E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.7076750384600933E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.5222534600515412E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.3864152022091023E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.5296003977111598E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.2782951419196587E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.6865889203506181E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   3.0578940569766404E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.3462363769774817E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.4885284645335884E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.7273635740480022E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.4959042363830030E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.9650486044582757E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   9.5533531909755608E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   6.0738648550686129E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.1519418090603103E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.1357125440805157E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   7.2845473800918590E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.1895382937176149E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.8710833211506844E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.3869291418396499E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.8046260413306292E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.3864152022091473E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.0350154740658110E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.2782951419195682E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.4897631317471862E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   3.0578940569765933E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   8.5709498842110193E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0161703453154942E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.2763417690793857E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.3070722324746292E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.7365901543178324E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.4515410117943109E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.5718167837993673E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   5.6757348606851924E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.9055658669119041E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   5.6757348606963640E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   4.9857143618246047E-018
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.4515410117586135E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   3.2210503053005809E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.7472911462715810E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.6204546477800343E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.2732835007223230E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   2.7678605233324111E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.7849579814388351E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.7135929033847123E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.2178898435127977E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.1257142786237123E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.3764016840060039E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.4959042363978176E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   9.5533531909784014E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.6714474397022263E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   5.0792694947577125E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.5534925365511022E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   7.2845473801000382E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.1357125440771611E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.8710833211686681E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   6.0738648550682822E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.9544343426831439E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   3.7304739256023438E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   4.8212840377906660E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.7184693650909228E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.2782951417589155E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   3.0578940569773181E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.3864152021955866E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.7706048161800023E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.3512797351509714E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.4959042363835668E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.4002966670223374E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   9.5533531909761939E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   6.0738648550686389E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   7.0147371470137305E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.1357125440806338E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   7.2845473800920281E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.8934155821353531E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.8710833211509880E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.2407927468801552E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.5500188623226895E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.3864152022090979E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   7.4749214766326516E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.2782951419196192E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.3657119857925275E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   3.0578940569766469E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   6.3761792650319970E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.2638377293403216E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.5422315134493572E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.5837602184813681E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.4959042363982090E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   9.5533531909786822E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.3555611889447678E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.3632093465571940E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.9828992246180313E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   7.2845473801002095E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.1357125440773888E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.8710833211689814E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   6.0738648550683722E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   4.6517575450226562E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   9.5931581801021119E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.2574724077681148E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   8.5809830379333009E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.2782951417589691E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   3.0578940569774726E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.3864152021954868E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.5479997480636218E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.2261378011372060E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   7.3584066933239727E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.7149857169263181E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.4515410117944605E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.9308541969209054E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   5.6757348606854222E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.0532899403955554E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   5.6757348606963987E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.6046979599465787E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.4515410117586070E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   3.2179747637641343E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.7924853269592083E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.6204546477801037E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   9.5881452913735147E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.8364826572511998E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.8078666947458877E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   7.0447203487395891E-018
10.11.2023 12:25:32:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:32:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1583.24332180 p =  -471.90622924

       valence  contribution :  s =    -0.42026536 p =    -0.28446497
                                d =    -5.37719183
                                ns      0.00120596
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2061.23026724
                                   band energy per atom :   -6.0807161922

     coulomb  contribution :   0   1543.39690559  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00000368
     --------------------------------------------------------------------
     tot. coulomb contribution :   1543.39690191

     ex.-cor. contribution :   0   -137.88037460  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00165551
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -137.87871909

     eff. pot. contribution     :  -2935.96772102
     total double counting contribution                 :  -1530.44953820

   Total contribution of atom  1 = -3591.67980544
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14223574 p =  -429.03337130

       valence  contribution :  s =    -0.28591623 p =    -0.20072149
                                d =    -1.87880388
                                ns      0.00147907
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53956958
                                   band energy per atom :   -2.3639625399

     coulomb  contribution :   0   1423.36821809  1     -0.00032266
                               2      0.00000339  3      0.00000902
                               4      0.00003100
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36793885

     ex.-cor. contribution :   0   -130.09066780  1     -0.00013749
                               2     -0.00000995  3      0.00000018
                               4      0.00203508
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08878000

     eff. pot. contribution     :  -2703.21701401
     total double counting contribution                 :  -1409.93785516

   Total contribution of atom  2 = -3309.47742475
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14221678 p =  -429.03333774

       valence  contribution :  s =    -0.28590635 p =    -0.20070125
                                d =    -1.87878331
                                ns      0.00147929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53946614
                                   band energy per atom :   -2.3639116150

     coulomb  contribution :   0   1423.36922671  1     -0.00032271
                               2      0.00000453  3      0.00000896
                               4      0.00003106
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36894855

     ex.-cor. contribution :   0   -130.09069893  1     -0.00013765
                               2     -0.00001035  3      0.00000019
                               4      0.00203514
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08881160

     eff. pot. contribution     :  -2703.21804494
     total double counting contribution                 :  -1409.93790799

   Total contribution of atom  3 = -3309.47737413
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14221678 p =  -429.03333774

       valence  contribution :  s =    -0.28590635 p =    -0.20070125
                                d =    -1.87878331
                                ns      0.00147929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53946614
                                   band energy per atom :   -2.3639116150

     coulomb  contribution :   0   1423.36922671  1     -0.00032271
                               2      0.00000453  3      0.00000896
                               4      0.00003106
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36894855

     ex.-cor. contribution :   0   -130.09069893  1     -0.00013765
                               2     -0.00001035  3      0.00000019
                               4      0.00203514
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08881160

     eff. pot. contribution     :  -2703.21804494
     total double counting contribution                 :  -1409.93790799

   Total contribution of atom  4 = -3309.47737413
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14221678 p =  -429.03333774

       valence  contribution :  s =    -0.28590635 p =    -0.20070125
                                d =    -1.87878331
                                ns      0.00147929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53946614
                                   band energy per atom :   -2.3639116150

     coulomb  contribution :   0   1423.36922671  1     -0.00032271
                               2      0.00000453  3      0.00000896
                               4      0.00003106
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36894855

     ex.-cor. contribution :   0   -130.09069893  1     -0.00013765
                               2     -0.00001035  3      0.00000019
                               4      0.00203514
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08881160

     eff. pot. contribution     :  -2703.21804494
     total double counting contribution                 :  -1409.93790799

   Total contribution of atom  5 = -3309.47737413
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14223574 p =  -429.03337130

       valence  contribution :  s =    -0.28591623 p =    -0.20072149
                                d =    -1.87880388
                                ns      0.00147907
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53956958
                                   band energy per atom :   -2.3639625399

     coulomb  contribution :   0   1423.36821809  1     -0.00032266
                               2      0.00000339  3      0.00000902
                               4      0.00003100
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36793885

     ex.-cor. contribution :   0   -130.09066780  1     -0.00013749
                               2     -0.00000995  3      0.00000018
                               4      0.00203508
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08878000

     eff. pot. contribution     :  -2703.21701401
     total double counting contribution                 :  -1409.93785516

   Total contribution of atom  6 = -3309.47742475
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14221678 p =  -429.03333774

       valence  contribution :  s =    -0.28590635 p =    -0.20070125
                                d =    -1.87878331
                                ns      0.00147929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53946614
                                   band energy per atom :   -2.3639116150

     coulomb  contribution :   0   1423.36922671  1     -0.00032271
                               2      0.00000453  3      0.00000896
                               4      0.00003106
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36894855

     ex.-cor. contribution :   0   -130.09069893  1     -0.00013765
                               2     -0.00001035  3      0.00000019
                               4      0.00203514
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08881160

     eff. pot. contribution     :  -2703.21804494
     total double counting contribution                 :  -1409.93790799

   Total contribution of atom  7 = -3309.47737413
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14221678 p =  -429.03333774

       valence  contribution :  s =    -0.28590635 p =    -0.20070125
                                d =    -1.87878331
                                ns      0.00147929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53946614
                                   band energy per atom :   -2.3639116150

     coulomb  contribution :   0   1423.36922671  1     -0.00032271
                               2      0.00000453  3      0.00000896
                               4      0.00003106
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36894855

     ex.-cor. contribution :   0   -130.09069893  1     -0.00013765
                               2     -0.00001035  3      0.00000019
                               4      0.00203514
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08881160

     eff. pot. contribution     :  -2703.21804494
     total double counting contribution                 :  -1409.93790799

   Total contribution of atom  8 = -3309.47737413
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14223574 p =  -429.03337130

       valence  contribution :  s =    -0.28591623 p =    -0.20072149
                                d =    -1.87880388
                                ns      0.00147907
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53956958
                                   band energy per atom :   -2.3639625399

     coulomb  contribution :   0   1423.36821809  1     -0.00032266
                               2      0.00000339  3      0.00000902
                               4      0.00003100
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36793885

     ex.-cor. contribution :   0   -130.09066780  1     -0.00013749
                               2     -0.00000995  3      0.00000018
                               4      0.00203508
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08878000

     eff. pot. contribution     :  -2703.21701401
     total double counting contribution                 :  -1409.93785516

   Total contribution of atom  9 = -3309.47742475
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14221678 p =  -429.03333774

       valence  contribution :  s =    -0.28590635 p =    -0.20070125
                                d =    -1.87878331
                                ns      0.00147929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53946614
                                   band energy per atom :   -2.3639116150

     coulomb  contribution :   0   1423.36922671  1     -0.00032271
                               2      0.00000453  3      0.00000896
                               4      0.00003106
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36894855

     ex.-cor. contribution :   0   -130.09069893  1     -0.00013765
                               2     -0.00001035  3      0.00000019
                               4      0.00203514
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08881160

     eff. pot. contribution     :  -2703.21804494
     total double counting contribution                 :  -1409.93790799

   Total contribution of atom 10 = -3309.47737413
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14221678 p =  -429.03333774

       valence  contribution :  s =    -0.28590635 p =    -0.20070125
                                d =    -1.87878331
                                ns      0.00147929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53946614
                                   band energy per atom :   -2.3639116150

     coulomb  contribution :   0   1423.36922671  1     -0.00032271
                               2      0.00000453  3      0.00000896
                               4      0.00003106
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36894855

     ex.-cor. contribution :   0   -130.09069893  1     -0.00013765
                               2     -0.00001035  3      0.00000019
                               4      0.00203514
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08881160

     eff. pot. contribution     :  -2703.21804494
     total double counting contribution                 :  -1409.93790799

   Total contribution of atom 11 = -3309.47737413
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14221678 p =  -429.03333774

       valence  contribution :  s =    -0.28590635 p =    -0.20070125
                                d =    -1.87878331
                                ns      0.00147929
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53946614
                                   band energy per atom :   -2.3639116150

     coulomb  contribution :   0   1423.36922671  1     -0.00032271
                               2      0.00000453  3      0.00000896
                               4      0.00003106
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36894855

     ex.-cor. contribution :   0   -130.09069893  1     -0.00013765
                               2     -0.00001035  3      0.00000019
                               4      0.00203514
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08881160

     eff. pot. contribution     :  -2703.21804494
     total double counting contribution                 :  -1409.93790799

   Total contribution of atom 12 = -3309.47737413
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.14223574 p =  -429.03337130

       valence  contribution :  s =    -0.28591623 p =    -0.20072149
                                d =    -1.87880388
                                ns      0.00147907
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.53956958
                                   band energy per atom :   -2.3639625399

     coulomb  contribution :   0   1423.36821809  1     -0.00032266
                               2      0.00000339  3      0.00000902
                               4      0.00003100
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36793885

     ex.-cor. contribution :   0   -130.09066780  1     -0.00013749
                               2     -0.00000995  3      0.00000018
                               4      0.00203508
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08878000

     eff. pot. contribution     :  -2703.21701401
     total double counting contribution                 :  -1409.93785516

   Total contribution of atom 13 = -3309.47742475
                                   sum of band energies :  -34.4478592720
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.40849749
                                eV  :  -589204.72693509
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:25:32:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:25:32:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
