# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110122241
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:41:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:22:41:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:41:  >>>>>>>>>>>> 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 12:22:41:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:41:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:41:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:41:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:22:41:  **********************************************************
10.11.2023 12:22:41:  preconditioning dyson steps
10.11.2023 12:22:41:  **********************************************************
 ###################################
 ###  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 12:22:41:  **********************************************************
10.11.2023 12:22:41:   starting intercell preparation..
10.11.2023 12:22:41:  **********************************************************
10.11.2023 12:22:41:  call preconditioning_readcmoms
10.11.2023 12:22:41:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:22:41:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:22:41:  substracting bulk cmoms done
10.11.2023 12:22:41:  **********************************************************
10.11.2023 12:22:41:  done preconditioning
10.11.2023 12:22:41:  **********************************************************
10.11.2023 12:22:41:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:41:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:41:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:41:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:22:41:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:41:  ***********************************************************
10.11.2023 12:22:41:  **************  starting selfconsistency ******************
10.11.2023 12:22:41:  ***********************************************************
  Iteration Number            1
10.11.2023 12:22:41:  >>>>>>>>>>>>>>>>>>>>>  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   1203.7817669079370     
 Born           1   3.0754816867208122E-002
 Born           2   5.0717491712615194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   145.65821090540899     
 Born           1   3.8190777054982347E-002
 Born           2   1.1063050279967389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5966405904190295     
 Born           1   3.6704069876170753E-002
 Born           2   1.0004317710596107E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5968444166846703     
 Born           1   3.6704069876199563E-002
 Born           2   1.0004317711142078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1919470494612590     
 Born           1   3.6704069876175902E-002
 Born           2   1.0004317710296332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5963132691215094     
 Born           1   3.8190777054971814E-002
 Born           2   1.1063050279203276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1918237355052925     
 Born           1   3.6704069876204941E-002
 Born           2   1.0004317710412972E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1923547839235251     
 Born           1   3.6704069876196468E-002
 Born           2   1.0004317710786756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1918236363605965     
 Born           1   3.8190777054975887E-002
 Born           2   1.1063050279247697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5966405904190411     
 Born           1   3.6704069876181328E-002
 Born           2   1.0004317711619491E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1919470494611755     
 Born           1   3.6704069876185144E-002
 Born           2   1.0004317710992100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5968444166845717     
 Born           1   3.6704069876175013E-002
 Born           2   1.0004317710681225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5963132691214765     
 Born           1   3.8190777054980037E-002
 Born           2   1.1063050278981236E-004
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1254.2332611790407     
 Born           1   3.0754816867208122E-002
 Born           2   5.0717491712615194E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   145.65821090540899     
 Born           1   3.8190777054982347E-002
 Born           2   1.1063050279967389E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5966405904190295     
 Born           1   3.6704069876170753E-002
 Born           2   1.0004317710596107E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5968444166846703     
 Born           1   3.6704069876199563E-002
 Born           2   1.0004317711142078E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1919470494612590     
 Born           1   3.6704069876175902E-002
 Born           2   1.0004317710296332E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5963132691215094     
 Born           1   3.8190777054971814E-002
 Born           2   1.1063050279203276E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1918237355052925     
 Born           1   3.6704069876204941E-002
 Born           2   1.0004317710412972E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1923547839235251     
 Born           1   3.6704069876196468E-002
 Born           2   1.0004317710786756E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1918236363605965     
 Born           1   3.8190777054975887E-002
 Born           2   1.1063050279247697E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5966405904190411     
 Born           1   3.6704069876181328E-002
 Born           2   1.0004317711619491E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1919470494611755     
 Born           1   3.6704069876185144E-002
 Born           2   1.0004317710992100E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5968444166845717     
 Born           1   3.6704069876175013E-002
 Born           2   1.0004317710681225E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5963132691214765     
 Born           1   3.8190777054980037E-002
 Born           2   1.1063050278981236E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   122.63827931514251     
 Born           1   2.9978133063600199E-002
 Born           2   4.9015473644616160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   137.00654984496697     
 Born           1   3.7904746533478875E-002
 Born           2   1.0942791079232824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5884723729301320     
 Born           1   3.6435333517865105E-002
 Born           2   9.8957118226653234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5886757361751576     
 Born           1   3.6435333517849701E-002
 Born           2   9.8957118243991497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1756144904067440     
 Born           1   3.6435333517859256E-002
 Born           2   9.8957118231605788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5881458329185603     
 Born           1   3.7904746533456102E-002
 Born           2   1.0942791077600760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1754914941862022     
 Born           1   3.6435333517857930E-002
 Born           2   9.8957118236311361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1760212985898688     
 Born           1   3.6435333517843373E-002
 Born           2   9.8957118246760848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1754913953423474     
 Born           1   3.7904746533449031E-002
 Born           2   1.0942791078069547E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5884723729301413     
 Born           1   3.6435333517831833E-002
 Born           2   9.8957118250668976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1756144904066756     
 Born           1   3.6435333517862357E-002
 Born           2   9.8957118253639365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5886757361750581     
 Born           1   3.6435333517859256E-002
 Born           2   9.8957118231450219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5881458329185274     
 Born           1   3.7904746533444743E-002
 Born           2   1.0942791078143530E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1228.2482703714575     
 Born           1   2.9978133063600199E-002
 Born           2   4.9015473644616160E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   137.00654984496697     
 Born           1   3.7904746533478875E-002
 Born           2   1.0942791079232824E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5884723729301320     
 Born           1   3.6435333517865105E-002
 Born           2   9.8957118226653234E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5886757361751576     
 Born           1   3.6435333517849701E-002
 Born           2   9.8957118243991497E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1756144904067440     
 Born           1   3.6435333517859256E-002
 Born           2   9.8957118231605788E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5881458329185603     
 Born           1   3.7904746533456102E-002
 Born           2   1.0942791077600760E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1754914941862022     
 Born           1   3.6435333517857930E-002
 Born           2   9.8957118236311361E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1760212985898688     
 Born           1   3.6435333517843373E-002
 Born           2   9.8957118246760848E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1754913953423474     
 Born           1   3.7904746533449031E-002
 Born           2   1.0942791078069547E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5884723729301413     
 Born           1   3.6435333517831833E-002
 Born           2   9.8957118250668976E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1756144904066756     
 Born           1   3.6435333517862357E-002
 Born           2   9.8957118253639365E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5886757361750581     
 Born           1   3.6435333517859256E-002
 Born           2   9.8957118231450219E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5881458329185274     
 Born           1   3.7904746533444743E-002
 Born           2   1.0942791078143530E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   93.692192984962901     
 Born           1   2.8639312075097650E-002
 Born           2   4.6154212270581685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   121.07903630823735     
 Born           1   3.7343139533460516E-002
 Born           2   1.0711313299779876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5721189230075452     
 Born           1   3.5910003303123030E-002
 Born           2   9.6885879915756297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5723213592159984     
 Born           1   3.5910003303174946E-002
 Born           2   9.6885879923386695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1429149573697366     
 Born           1   3.5910003303121364E-002
 Born           2   9.6885879918443262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5717939516548203     
 Born           1   3.7343139533444029E-002
 Born           2   1.0711313299831636E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1427926017705499     
 Born           1   3.5910003303168007E-002
 Born           2   9.6885879919257091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1433199110266417     
 Born           1   3.5910003303174939E-002
 Born           2   9.6885879909339515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1427925034952686     
 Born           1   3.7343139533458018E-002
 Born           2   1.0711313298832923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5721189230075545     
 Born           1   3.5910003303157724E-002
 Born           2   9.6885879904463139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1429149573696566     
 Born           1   3.5910003303142389E-002
 Born           2   9.6885879907141891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5723213592158940     
 Born           1   3.5910003303121198E-002
 Born           2   9.6885879921368873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5717939516547861     
 Born           1   3.7343139533453876E-002
 Born           2   1.0711313299082971E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1182.5671101483074     
 Born           1   2.8639312075097650E-002
 Born           2   4.6154212270581685E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   121.07903630823735     
 Born           1   3.7343139533460516E-002
 Born           2   1.0711313299779876E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5721189230075452     
 Born           1   3.5910003303123030E-002
 Born           2   9.6885879915756297E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5723213592159984     
 Born           1   3.5910003303174946E-002
 Born           2   9.6885879923386695E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1429149573697366     
 Born           1   3.5910003303121364E-002
 Born           2   9.6885879918443262E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5717939516548203     
 Born           1   3.7343139533444029E-002
 Born           2   1.0711313299831636E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1427926017705499     
 Born           1   3.5910003303168007E-002
 Born           2   9.6885879919257091E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1433199110266417     
 Born           1   3.5910003303174939E-002
 Born           2   9.6885879909339515E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1427925034952686     
 Born           1   3.7343139533458018E-002
 Born           2   1.0711313298832923E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5721189230075545     
 Born           1   3.5910003303157724E-002
 Born           2   9.6885879904463139E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1429149573696566     
 Born           1   3.5910003303142389E-002
 Born           2   9.6885879907141891E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5723213592158940     
 Born           1   3.5910003303121198E-002
 Born           2   9.6885879921368873E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5717939516547861     
 Born           1   3.7343139533453876E-002
 Born           2   1.0711313299082971E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   106.34271858542370     
 Born           1   2.8213639625665903E-002
 Born           2   4.5254765458707267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   116.25043164494448     
 Born           1   3.7134465106897788E-002
 Born           2   1.0629713198531843E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5639131817605030     
 Born           1   3.5714204534436744E-002
 Born           2   9.6154766230288963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5641151511107760     
 Born           1   3.5714204534430714E-002
 Born           2   9.6154766218281193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1265065350781764     
 Born           1   3.5714204534439256E-002
 Born           2   9.6154766232890601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5635889669812042     
 Born           1   3.7134465106906725E-002
 Born           2   1.0629713197342985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1263844687742699     
 Born           1   3.5714204534437854E-002
 Born           2   9.6154766218982957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1269105548175071     
 Born           1   3.5714204534430131E-002
 Born           2   9.6154766211806189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1263843707259218     
 Born           1   3.7134465106903762E-002
 Born           2   1.0629713197719755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5639131817605119     
 Born           1   3.5714204534425018E-002
 Born           2   9.6154766211220828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1265065350780974     
 Born           1   3.5714204534437924E-002
 Born           2   9.6154766229971305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5641151511106788     
 Born           1   3.5714204534440748E-002
 Born           2   9.6154766231755767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5635889669811722     
 Born           1   3.7134465106905497E-002
 Born           2   1.0629713197590438E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1167.6236066007518     
 Born           1   2.8213639625665903E-002
 Born           2   4.5254765458707267E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   116.25043164494448     
 Born           1   3.7134465106897788E-002
 Born           2   1.0629713198531843E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5639131817605030     
 Born           1   3.5714204534436744E-002
 Born           2   9.6154766230288963E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5641151511107760     
 Born           1   3.5714204534430714E-002
 Born           2   9.6154766218281193E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1265065350781764     
 Born           1   3.5714204534439256E-002
 Born           2   9.6154766232890601E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5635889669812042     
 Born           1   3.7134465106906725E-002
 Born           2   1.0629713197342985E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1263844687742699     
 Born           1   3.5714204534437854E-002
 Born           2   9.6154766218982957E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1269105548175071     
 Born           1   3.5714204534430131E-002
 Born           2   9.6154766211806189E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1263843707259218     
 Born           1   3.7134465106903762E-002
 Born           2   1.0629713197719755E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5639131817605119     
 Born           1   3.5714204534425018E-002
 Born           2   9.6154766211220828E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1265065350780974     
 Born           1   3.5714204534437924E-002
 Born           2   9.6154766229971305E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5641151511106788     
 Born           1   3.5714204534440748E-002
 Born           2   9.6154766231755767E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5635889669811722     
 Born           1   3.7134465106905497E-002
 Born           2   1.0629713197590438E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   117.19818036005456     
 Born           1   2.8199807325193164E-002
 Born           2   4.5276797720750748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   118.04695175924930     
 Born           1   3.7122979154920022E-002
 Born           2   1.0643357337036368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5534952131692727     
 Born           1   3.5699821533608310E-002
 Born           2   9.6264921153126851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5536965848112176     
 Born           1   3.5699821533626094E-002
 Born           2   9.6264921144654706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1056725748411864     
 Born           1   3.5699821533609212E-002
 Born           2   9.6264921157151545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5531718607505840     
 Born           1   3.7122979154937133E-002
 Born           2   1.0643357335102744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1055507728987450     
 Born           1   3.5699821533644926E-002
 Born           2   9.6264921143256857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1060753989875822     
 Born           1   3.5699821533625060E-002
 Born           2   9.6264921146429978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1055506749649497     
 Born           1   3.7122979154930617E-002
 Born           2   1.0643357335567377E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5534952131692839     
 Born           1   3.5699821533614270E-002
 Born           2   9.6264921152652242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1056725748411091     
 Born           1   3.5699821533620536E-002
 Born           2   9.6264921144676620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5536965848111164     
 Born           1   3.5699821533614624E-002
 Born           2   9.6264921150964790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5531718607505498     
 Born           1   3.7122979154929278E-002
 Born           2   1.0643357336024222E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.2588020514556     
 Born           1   2.8199807325193164E-002
 Born           2   4.5276797720750748E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   118.04695175924930     
 Born           1   3.7122979154920022E-002
 Born           2   1.0643357337036368E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5534952131692727     
 Born           1   3.5699821533608310E-002
 Born           2   9.6264921153126851E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5536965848112176     
 Born           1   3.5699821533626094E-002
 Born           2   9.6264921144654706E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1056725748411864     
 Born           1   3.5699821533609212E-002
 Born           2   9.6264921157151545E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5531718607505840     
 Born           1   3.7122979154937133E-002
 Born           2   1.0643357335102744E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1055507728987450     
 Born           1   3.5699821533644926E-002
 Born           2   9.6264921143256857E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1060753989875822     
 Born           1   3.5699821533625060E-002
 Born           2   9.6264921146429978E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1055506749649497     
 Born           1   3.7122979154930617E-002
 Born           2   1.0643357335567377E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5534952131692839     
 Born           1   3.5699821533614270E-002
 Born           2   9.6264921152652242E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1056725748411091     
 Born           1   3.5699821533620536E-002
 Born           2   9.6264921144676620E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5536965848111164     
 Born           1   3.5699821533614624E-002
 Born           2   9.6264921150964790E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5531718607505498     
 Born           1   3.7122979154929278E-002
 Born           2   1.0643357336024222E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   120.00061948234135     
 Born           1   2.8175280167069664E-002
 Born           2   4.5317436936609581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   121.36196939628121     
 Born           1   3.7104194076998206E-002
 Born           2   1.0668548646590761E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5349718330987803     
 Born           1   3.5675733207671638E-002
 Born           2   9.6468826300406691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5351721420368740     
 Born           1   3.5675733207669147E-002
 Born           2   9.6468826304020120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0686293345425799     
 Born           1   3.5675733207664449E-002
 Born           2   9.6468826303951164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5346500141030499     
 Born           1   3.7104194077000940E-002
 Born           2   1.0668548646448812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0685080028016687     
 Born           1   3.5675733207681713E-002
 Born           2   9.6468826294001007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0690300329678601     
 Born           1   3.5675733207664859E-002
 Born           2   9.6468826299346111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0685079050720434     
 Born           1   3.7104194076995237E-002
 Born           2   1.0668548646538405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5349718330987949     
 Born           1   3.5675733207660931E-002
 Born           2   9.6468826296535113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0686293345425071     
 Born           1   3.5675733207682261E-002
 Born           2   9.6468826315717712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5351721420367759     
 Born           1   3.5675733207663408E-002
 Born           2   9.6468826303412587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5346500141030153     
 Born           1   3.7104194076998054E-002
 Born           2   1.0668548646745775E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1161.0409066338509     
 Born           1   2.8175280167069664E-002
 Born           2   4.5317436936609581E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   121.36196939628121     
 Born           1   3.7104194076998206E-002
 Born           2   1.0668548646590761E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5349718330987803     
 Born           1   3.5675733207671638E-002
 Born           2   9.6468826300406691E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5351721420368740     
 Born           1   3.5675733207669147E-002
 Born           2   9.6468826304020120E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0686293345425799     
 Born           1   3.5675733207664449E-002
 Born           2   9.6468826303951164E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5346500141030499     
 Born           1   3.7104194077000940E-002
 Born           2   1.0668548646448812E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0685080028016687     
 Born           1   3.5675733207681713E-002
 Born           2   9.6468826294001007E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0690300329678601     
 Born           1   3.5675733207664859E-002
 Born           2   9.6468826299346111E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0685079050720434     
 Born           1   3.7104194076995237E-002
 Born           2   1.0668548646538405E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5349718330987949     
 Born           1   3.5675733207660931E-002
 Born           2   9.6468826296535113E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0686293345425071     
 Born           1   3.5675733207682261E-002
 Born           2   9.6468826315717712E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5351721420367759     
 Born           1   3.5675733207663408E-002
 Born           2   9.6468826303412587E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5346500141030153     
 Born           1   3.7104194076998054E-002
 Born           2   1.0668548646745775E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   124.66326268012004     
 Born           1   2.8140283742282311E-002
 Born           2   4.5377746004451724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   126.34313216258519     
 Born           1   3.7081312151175008E-002
 Born           2   1.0706403189724872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5087076029508735     
 Born           1   3.5644983034948043E-002
 Born           2   9.6776389427314394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5089064051606944     
 Born           1   3.5644983034936441E-002
 Born           2   9.6776389442414660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0161058752040155     
 Born           1   3.5644983034942714E-002
 Born           2   9.6776389434381305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5083879584473943     
 Born           1   3.7081312151162782E-002
 Born           2   1.0706403191473899E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0159852104921896     
 Born           1   3.5644983034951838E-002
 Born           2   9.6776389436177760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0165035597283136     
 Born           1   3.5644983034937579E-002
 Born           2   9.6776389439515856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0159851130530484     
 Born           1   3.7081312151164225E-002
 Born           2   1.0706403191601435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5087076029508815     
 Born           1   3.5644983034928440E-002
 Born           2   9.6776389440547705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0161058752039409     
 Born           1   3.5644983034953649E-002
 Born           2   9.6776389434865049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5089064051605989     
 Born           1   3.5644983034939161E-002
 Born           2   9.6776389434957504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5083879584473618     
 Born           1   3.7081312151162858E-002
 Born           2   1.0706403191534996E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1155.0163900002797     
 Born           1   2.8140283742282311E-002
 Born           2   4.5377746004451724E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   126.34313216258519     
 Born           1   3.7081312151175008E-002
 Born           2   1.0706403189724872E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5087076029508735     
 Born           1   3.5644983034948043E-002
 Born           2   9.6776389427314394E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5089064051606944     
 Born           1   3.5644983034936441E-002
 Born           2   9.6776389442414660E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0161058752040155     
 Born           1   3.5644983034942714E-002
 Born           2   9.6776389434381305E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5083879584473943     
 Born           1   3.7081312151162782E-002
 Born           2   1.0706403191473899E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0159852104921896     
 Born           1   3.5644983034951838E-002
 Born           2   9.6776389436177760E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0165035597283136     
 Born           1   3.5644983034937579E-002
 Born           2   9.6776389439515856E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0159851130530484     
 Born           1   3.7081312151164225E-002
 Born           2   1.0706403191601435E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5087076029508815     
 Born           1   3.5644983034928440E-002
 Born           2   9.6776389440547705E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0161058752039409     
 Born           1   3.5644983034953649E-002
 Born           2   9.6776389434865049E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5089064051605989     
 Born           1   3.5644983034939161E-002
 Born           2   9.6776389434957504E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5083879584473618     
 Born           1   3.7081312151162858E-002
 Born           2   1.0706403191534996E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   131.47923069310431     
 Born           1   2.8094188891619777E-002
 Born           2   4.5457561856823737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   133.21286800825990     
 Born           1   3.7058935189886510E-002
 Born           2   1.0758539525721583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4752186837118431     
 Born           1   3.5611942132803540E-002
 Born           2   9.7201969034115828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4754155648528320     
 Born           1   3.5611942132837748E-002
 Born           2   9.7201969021491283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9491344299069198     
 Born           1   3.5611942132798800E-002
 Born           2   9.7201969034681402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4749018122453981     
 Born           1   3.7058935189882458E-002
 Born           2   1.0758539525282566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9490146162245896     
 Born           1   3.5611942132827458E-002
 Born           2   9.7201969021285163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9495282717268632     
 Born           1   3.5611942132826348E-002
 Born           2   9.7201969032184552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9490145191575099     
 Born           1   3.7058935189891035E-002
 Born           2   1.0758539524792520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4752186837118564     
 Born           1   3.5611942132821386E-002
 Born           2   9.7201969031142160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9491344299068487     
 Born           1   3.5611942132799668E-002
 Born           2   9.7201969036419731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4754155648527343     
 Born           1   3.5611942132799092E-002
 Born           2   9.7201969034706650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4749018122453670     
 Born           1   3.7058935189891187E-002
 Born           2   1.0758539524994509E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1147.2160826032023     
 Born           1   2.8094188891619777E-002
 Born           2   4.5457561856823737E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   133.21286800825990     
 Born           1   3.7058935189886510E-002
 Born           2   1.0758539525721583E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4752186837118431     
 Born           1   3.5611942132803540E-002
 Born           2   9.7201969034115828E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4754155648528320     
 Born           1   3.5611942132837748E-002
 Born           2   9.7201969021491283E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9491344299069198     
 Born           1   3.5611942132798800E-002
 Born           2   9.7201969034681402E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4749018122453981     
 Born           1   3.7058935189882458E-002
 Born           2   1.0758539525282566E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.9490146162245896     
 Born           1   3.5611942132827458E-002
 Born           2   9.7201969021285163E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9495282717268632     
 Born           1   3.5611942132826348E-002
 Born           2   9.7201969032184552E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.9490145191575099     
 Born           1   3.7058935189891035E-002
 Born           2   1.0758539524792520E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4752186837118564     
 Born           1   3.5611942132821386E-002
 Born           2   9.7201969031142160E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9491344299068487     
 Born           1   3.5611942132799668E-002
 Born           2   9.7201969036419731E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4754155648527343     
 Born           1   3.5611942132799092E-002
 Born           2   9.7201969034706650E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4749018122453670     
 Born           1   3.7058935189891187E-002
 Born           2   1.0758539524994509E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   140.82634179468752     
 Born           1   2.8034142904454992E-002
 Born           2   4.5553049579306795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   142.27780587872360     
 Born           1   3.7043024836270137E-002
 Born           2   1.0827096770250587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4351518382728319     
 Born           1   3.5582265737062739E-002
 Born           2   9.7764513429925414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4353464211881644     
 Born           1   3.5582265737090141E-002
 Born           2   9.7764513419577165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8690084110806193     
 Born           1   3.5582265737064002E-002
 Born           2   9.7764513428934833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4348382850224723     
 Born           1   3.7043024836247884E-002
 Born           2   1.0827096770789372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8688896162633934     
 Born           1   3.5582265737081446E-002
 Born           2   9.7764513423974811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8693976557713166     
 Born           1   3.5582265737089544E-002
 Born           2   9.7764513419543433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8688895196437727     
 Born           1   3.7043024836248703E-002
 Born           2   1.0827096770963109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4351518382728403     
 Born           1   3.5582265737078601E-002
 Born           2   9.7764513424761440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8690084110805394     
 Born           1   3.5582265737085193E-002
 Born           2   9.7764513423517156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4353464211880711     
 Born           1   3.5582265737064148E-002
 Born           2   9.7764513430590437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4348382850224417     
 Born           1   3.7043024836247815E-002
 Born           2   1.0827096771072541E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1137.6032696190600     
 Born           1   2.8034142904454992E-002
 Born           2   4.5553049579306795E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   142.27780587872360     
 Born           1   3.7043024836270137E-002
 Born           2   1.0827096770250587E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4351518382728319     
 Born           1   3.5582265737062739E-002
 Born           2   9.7764513429925414E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4353464211881644     
 Born           1   3.5582265737090141E-002
 Born           2   9.7764513419577165E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8690084110806193     
 Born           1   3.5582265737064002E-002
 Born           2   9.7764513428934833E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4348382850224723     
 Born           1   3.7043024836247884E-002
 Born           2   1.0827096770789372E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8688896162633934     
 Born           1   3.5582265737081446E-002
 Born           2   9.7764513423974811E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8693976557713166     
 Born           1   3.5582265737089544E-002
 Born           2   9.7764513419543433E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8688895196437727     
 Born           1   3.7043024836248703E-002
 Born           2   1.0827096770963109E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4351518382728403     
 Born           1   3.5582265737078601E-002
 Born           2   9.7764513424761440E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8690084110805394     
 Born           1   3.5582265737085193E-002
 Born           2   9.7764513423517156E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4353464211880711     
 Born           1   3.5582265737064148E-002
 Born           2   9.7764513430590437E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4348382850224417     
 Born           1   3.7043024836247815E-002
 Born           2   1.0827096771072541E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   153.17398272832963     
 Born           1   2.7952723482390376E-002
 Born           2   4.5652382641503175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   153.93477785838971     
 Born           1   3.7040848079146017E-002
 Born           2   1.0914750831611891E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3892601625331991     
 Born           1   3.5562835210635038E-002
 Born           2   9.8487680778887359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3894521133499018     
 Born           1   3.5562835210636898E-002
 Born           2   9.8487680783001025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7772338762960596     
 Born           1   3.5562835210639035E-002
 Born           2   9.8487680775682904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3889504104553767     
 Born           1   3.7040848079137767E-002
 Born           2   1.0914750832265390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7771162492610237     
 Born           1   3.5562835210641235E-002
 Born           2   9.8487680784439504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7776178560131397     
 Born           1   3.5562835210642754E-002
 Born           2   9.8487680771314437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7771161531568778     
 Born           1   3.7040848079136900E-002
 Born           2   1.0914750832492405E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3892601625332142     
 Born           1   3.5562835210631152E-002
 Born           2   9.8487680764760557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7772338762959983     
 Born           1   3.5562835210637460E-002
 Born           2   9.8487680776835303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3894521133498081     
 Born           1   3.5562835210639174E-002
 Born           2   9.8487680776765467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3889504104553456     
 Born           1   3.7040848079138780E-002
 Born           2   1.0914750832136054E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1125.9888083012572     
 Born           1   2.7952723482390376E-002
 Born           2   4.5652382641503175E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   153.93477785838971     
 Born           1   3.7040848079146017E-002
 Born           2   1.0914750831611891E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3892601625331991     
 Born           1   3.5562835210635038E-002
 Born           2   9.8487680778887359E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3894521133499018     
 Born           1   3.5562835210636898E-002
 Born           2   9.8487680783001025E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.7772338762960596     
 Born           1   3.5562835210639035E-002
 Born           2   9.8487680775682904E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3889504104553767     
 Born           1   3.7040848079137767E-002
 Born           2   1.0914750832265390E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.7771162492610237     
 Born           1   3.5562835210641235E-002
 Born           2   9.8487680784439504E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.7776178560131397     
 Born           1   3.5562835210642754E-002
 Born           2   9.8487680771314437E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.7771161531568778     
 Born           1   3.7040848079136900E-002
 Born           2   1.0914750832492405E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3892601625332142     
 Born           1   3.5562835210631152E-002
 Born           2   9.8487680764760557E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.7772338762959983     
 Born           1   3.5562835210637460E-002
 Born           2   9.8487680776835303E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3894521133498081     
 Born           1   3.5562835210639174E-002
 Born           2   9.8487680776765467E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3889504104553456     
 Born           1   3.7040848079138780E-002
 Born           2   1.0914750832136054E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   169.07508154002059     
 Born           1   2.7834050741301304E-002
 Born           2   4.5728388061973289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   168.66369396525661     
 Born           1   3.7060894075438854E-002
 Born           2   1.1024728544596576E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3933294804254439     
 Born           1   3.5561671522503724E-002
 Born           2   9.9399934647624894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3385604816377668     
 Born           1   3.5561671522511162E-002
 Born           2   9.9399934649835745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7887152007732130     
 Born           1   3.5561671522502648E-002
 Born           2   9.9399934648518223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3953857210162144     
 Born           1   3.7060894075431686E-002
 Born           2   1.1024728544465553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6753499307524340     
 Born           1   3.5561671522503058E-002
 Born           2   9.9399934654771603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7887152007728311     
 Born           1   3.5561671522513660E-002
 Born           2   9.9399934647425835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6753498352235425     
 Born           1   3.7060894075433372E-002
 Born           2   1.1024728545262703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3933294804254550     
 Born           1   3.5561671522497042E-002
 Born           2   9.9399934649065162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7887152007733311     
 Born           1   3.5561671522524450E-002
 Born           2   9.9399934661409807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3385604816376770     
 Born           1   3.5561671522505917E-002
 Born           2   9.9399934646296598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3953857210162424     
 Born           1   3.7060894075431602E-002
 Born           2   1.1024728545091614E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1111.8956294902596     
 Born           1   2.7834050741301304E-002
 Born           2   4.5728388061973289E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   168.66369396525661     
 Born           1   3.7060894075438854E-002
 Born           2   1.1024728544596576E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3933294804254439     
 Born           1   3.5561671522503724E-002
 Born           2   9.9399934647624894E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3385604816377668     
 Born           1   3.5561671522511162E-002
 Born           2   9.9399934649835745E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.7887152007732130     
 Born           1   3.5561671522502648E-002
 Born           2   9.9399934648518223E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3953857210162144     
 Born           1   3.7060894075431686E-002
 Born           2   1.1024728544465553E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.6753499307524340     
 Born           1   3.5561671522503058E-002
 Born           2   9.9399934654771603E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.7887152007728311     
 Born           1   3.5561671522513660E-002
 Born           2   9.9399934647425835E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.6753498352235425     
 Born           1   3.7060894075433372E-002
 Born           2   1.1024728545262703E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3933294804254550     
 Born           1   3.5561671522497042E-002
 Born           2   9.9399934649065162E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.7887152007733311     
 Born           1   3.5561671522524450E-002
 Born           2   9.9399934661409807E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3385604816376770     
 Born           1   3.5561671522505917E-002
 Born           2   9.9399934646296598E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3953857210162424     
 Born           1   3.7060894075431602E-002
 Born           2   1.1024728545091614E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   189.11889418926475     
 Born           1   2.7647692865541688E-002
 Born           2   4.5726642486465196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   186.98548152077319     
 Born           1   3.7112741440379814E-002
 Born           2   1.1160812666714637E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4107690962113639     
 Born           1   3.5587800466862045E-002
 Born           2   1.0053455196563147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2835321454663697     
 Born           1   3.5587800466876901E-002
 Born           2   1.0053455198533638E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8236183884448565     
 Born           1   3.5587800466857319E-002
 Born           2   1.0053455197228794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4128492929854111     
 Born           1   3.7112741440385934E-002
 Born           2   1.1160812667324033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5653116252134440     
 Born           1   3.5587800466881495E-002
 Born           2   1.0053455198199907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8236183884444728     
 Born           1   3.5587800466880773E-002
 Born           2   1.0053455197923598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5653115303110647     
 Born           1   3.7112741440390291E-002
 Born           2   1.1160812666394967E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4107690962113746     
 Born           1   3.5587800466871704E-002
 Born           2   1.0053455197623022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8236183884449666     
 Born           1   3.5587800466885991E-002
 Born           2   1.0053455195746900E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2835321454662880     
 Born           1   3.5587800466857479E-002
 Born           2   1.0053455197311095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4128492929854364     
 Born           1   3.7112741440387655E-002
 Born           2   1.1160812666618543E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.3546944288544     
 Born           1   2.7647692865541688E-002
 Born           2   4.5726642486465196E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   186.98548152077319     
 Born           1   3.7112741440379814E-002
 Born           2   1.1160812666714637E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4107690962113639     
 Born           1   3.5587800466862045E-002
 Born           2   1.0053455196563147E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2835321454663697     
 Born           1   3.5587800466876901E-002
 Born           2   1.0053455198533638E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8236183884448565     
 Born           1   3.5587800466857319E-002
 Born           2   1.0053455197228794E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4128492929854111     
 Born           1   3.7112741440385934E-002
 Born           2   1.1160812667324033E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5653116252134440     
 Born           1   3.5587800466881495E-002
 Born           2   1.0053455198199907E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8236183884444728     
 Born           1   3.5587800466880773E-002
 Born           2   1.0053455197923598E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5653115303110647     
 Born           1   3.7112741440390291E-002
 Born           2   1.1160812666394967E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4107690962113746     
 Born           1   3.5587800466871704E-002
 Born           2   1.0053455197623022E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8236183884449666     
 Born           1   3.5587800466885991E-002
 Born           2   1.0053455195746900E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2835321454662880     
 Born           1   3.5587800466857479E-002
 Born           2   1.0053455197311095E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4128492929854364     
 Born           1   3.7112741440387655E-002
 Born           2   1.1160812666618543E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   213.79834364850092     
 Born           1   2.7340153934937290E-002
 Born           2   4.5548053078508011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   209.34382499056636     
 Born           1   3.7206838659549650E-002
 Born           2   1.1327323883711982E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4339720164318170     
 Born           1   3.5651034440633611E-002
 Born           2   1.0192941986433454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2252033917941576     
 Born           1   3.5651034440671359E-002
 Born           2   1.0192941986042359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8700536799792200     
 Born           1   3.5651034440641424E-002
 Born           2   1.0192941986556605E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4360816644035475     
 Born           1   3.7206838659546854E-002
 Born           2   1.1327323883454161E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4486736478754763     
 Born           1   3.5651034440671074E-002
 Born           2   1.0192941985141643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8700536799788336     
 Born           1   3.5651034440662928E-002
 Born           2   1.0192941986390260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4486735536434105     
 Born           1   3.7206838659548450E-002
 Born           2   1.1327323883749180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4339720164318339     
 Born           1   3.5651034440650722E-002
 Born           2   1.0192941986189236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8700536799793310     
 Born           1   3.5651034440651666E-002
 Born           2   1.0192941987050477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2252033917940763     
 Born           1   3.5651034440640980E-002
 Born           2   1.0192941986529099E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4360816644035728     
 Born           1   3.7206838659545265E-002
 Born           2   1.1327323883982328E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1071.6351970308208     
 Born           1   2.7340153934937290E-002
 Born           2   4.5548053078508011E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   209.34382499056636     
 Born           1   3.7206838659549650E-002
 Born           2   1.1327323883711982E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4339720164318170     
 Born           1   3.5651034440633611E-002
 Born           2   1.0192941986433454E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2252033917941576     
 Born           1   3.5651034440671359E-002
 Born           2   1.0192941986042359E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8700536799792200     
 Born           1   3.5651034440641424E-002
 Born           2   1.0192941986556605E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4360816644035475     
 Born           1   3.7206838659546854E-002
 Born           2   1.1327323883454161E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.4486736478754763     
 Born           1   3.5651034440671074E-002
 Born           2   1.0192941985141643E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8700536799788336     
 Born           1   3.5651034440662928E-002
 Born           2   1.0192941986390260E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.4486735536434105     
 Born           1   3.7206838659548450E-002
 Born           2   1.1327323883749180E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4339720164318339     
 Born           1   3.5651034440650722E-002
 Born           2   1.0192941986189236E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8700536799793310     
 Born           1   3.5651034440651666E-002
 Born           2   1.0192941987050477E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2252033917940763     
 Born           1   3.5651034440640980E-002
 Born           2   1.0192941986529099E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4360816644035728     
 Born           1   3.7206838659545265E-002
 Born           2   1.1327323883982328E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   243.22295179637354     
 Born           1   2.6826005627919359E-002
 Born           2   4.5028741626098454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   235.84932946007268     
 Born           1   3.7354132844636359E-002
 Born           2   1.1529054873573021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4641039491379262     
 Born           1   3.5761609899012330E-002
 Born           2   1.0362640135179803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1643058810043296     
 Born           1   3.5761609899032251E-002
 Born           2   1.0362640133834247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9303533740679759     
 Born           1   3.5761609899015084E-002
 Born           2   1.0362640134044901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4662494259162844     
 Born           1   3.7354132844683037E-002
 Born           2   1.1529054868181078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3268991155181054     
 Born           1   3.5761609899025867E-002
 Born           2   1.0362640134624289E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9303533740675842     
 Born           1   3.5761609899035735E-002
 Born           2   1.0362640133707230E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3268990219956276     
 Born           1   3.7354132844677208E-002
 Born           2   1.1529054868635968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4641039491379431     
 Born           1   3.5761609899027817E-002
 Born           2   1.0362640133611282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9303533740680940     
 Born           1   3.5761609899024743E-002
 Born           2   1.0362640133633783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1643058810042484     
 Born           1   3.5761609899015369E-002
 Born           2   1.0362640134156674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4662494259163097     
 Born           1   3.7354132844675661E-002
 Born           2   1.1529054868567101E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1040.9973609764086     
 Born           1   2.6826005627919359E-002
 Born           2   4.5028741626098454E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   235.84932946007268     
 Born           1   3.7354132844636359E-002
 Born           2   1.1529054873573021E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4641039491379262     
 Born           1   3.5761609899012330E-002
 Born           2   1.0362640135179803E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1643058810043296     
 Born           1   3.5761609899032251E-002
 Born           2   1.0362640133834247E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9303533740679759     
 Born           1   3.5761609899015084E-002
 Born           2   1.0362640134044901E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4662494259162844     
 Born           1   3.7354132844683037E-002
 Born           2   1.1529054868181078E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3268991155181054     
 Born           1   3.5761609899025867E-002
 Born           2   1.0362640134624289E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9303533740675842     
 Born           1   3.5761609899035735E-002
 Born           2   1.0362640133707230E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3268990219956276     
 Born           1   3.7354132844677208E-002
 Born           2   1.1529054868635968E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4641039491379431     
 Born           1   3.5761609899027817E-002
 Born           2   1.0362640133611282E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9303533740680940     
 Born           1   3.5761609899024743E-002
 Born           2   1.0362640133633783E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1643058810042484     
 Born           1   3.5761609899015369E-002
 Born           2   1.0362640134156674E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4662494259163097     
 Born           1   3.7354132844675661E-002
 Born           2   1.1529054868567101E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   276.62967030961551     
 Born           1   2.5986985472632871E-002
 Born           2   4.3931486084100674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   265.84438122153921     
 Born           1   3.7565438568878784E-002
 Born           2   1.1771112968323141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5023536420314287     
 Born           1   3.5929579003069256E-002
 Born           2   1.0566988557311802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1013517687985392     
 Born           1   3.5929579003070367E-002
 Born           2   1.0566988556643130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0068959017914159     
 Born           1   3.5929579003071470E-002
 Born           2   1.0566988556967622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5045422609087424     
 Born           1   3.7565438568885438E-002
 Born           2   1.1771112967522633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2010122506823828     
 Born           1   3.5929579003064357E-002
 Born           2   1.0566988557090771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0068959017910188     
 Born           1   3.5929579003066855E-002
 Born           2   1.0566988556933034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2010121579105908     
 Born           1   3.7565438568891038E-002
 Born           2   1.1771112967640324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5023536420314429     
 Born           1   3.5929579003050660E-002
 Born           2   1.0566988556487124E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0068959017915322     
 Born           1   3.5929579003090108E-002
 Born           2   1.0566988557235849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1013517687984642     
 Born           1   3.5929579003071740E-002
 Born           2   1.0566988556909842E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5045422609087717     
 Born           1   3.7565438568884384E-002
 Born           2   1.1771112967900800E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   998.77371882994714     
 Born           1   2.5986985472632871E-002
 Born           2   4.3931486084100674E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   265.84438122153921     
 Born           1   3.7565438568878784E-002
 Born           2   1.1771112968323141E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5023536420314287     
 Born           1   3.5929579003069256E-002
 Born           2   1.0566988557311802E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1013517687985392     
 Born           1   3.5929579003070367E-002
 Born           2   1.0566988556643130E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.0068959017914159     
 Born           1   3.5929579003071470E-002
 Born           2   1.0566988556967622E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5045422609087424     
 Born           1   3.7565438568885438E-002
 Born           2   1.1771112967522633E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2010122506823828     
 Born           1   3.5929579003064357E-002
 Born           2   1.0566988557090771E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.0068959017910188     
 Born           1   3.5929579003066855E-002
 Born           2   1.0566988556933034E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2010121579105908     
 Born           1   3.7565438568891038E-002
 Born           2   1.1771112967640324E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5023536420314429     
 Born           1   3.5929579003050660E-002
 Born           2   1.0566988556487124E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.0068959017915322     
 Born           1   3.5929579003090108E-002
 Born           2   1.0566988557235849E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1013517687984642     
 Born           1   3.5929579003071740E-002
 Born           2   1.0566988556909842E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5045422609087717     
 Born           1   3.7565438568884384E-002
 Born           2   1.1771112967900800E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   311.82497567702904     
 Born           1   2.4697411136176763E-002
 Born           2   4.1983096827490125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.40791862300296     
 Born           1   3.7850373182174921E-002
 Born           2   1.2058598667956041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5498338388769639     
 Born           1   3.6163793234463858E-002
 Born           2   1.0810388425198059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0753003281945337     
 Born           1   3.6163793234469541E-002
 Born           2   1.0810388422646557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1019076786453477     
 Born           1   3.6163793234468881E-002
 Born           2   1.0810388424448982E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5520738411205266     
 Born           1   3.7850373182152203E-002
 Born           2   1.2058598669803973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1513262991473781     
 Born           1   3.6163793234465121E-002
 Born           2   1.0810388423647703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1019076786449489     
 Born           1   3.6163793234470255E-002
 Born           2   1.0810388423121087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1492272893225675     
 Born           1   3.7850373182149538E-002
 Born           2   1.2058598669973971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5498338388769808     
 Born           1   3.6163793234459868E-002
 Born           2   1.0810388423765283E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1019076786454782     
 Born           1   3.6163793234474509E-002
 Born           2   1.0810388424446812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0753003281943192     
 Born           1   3.6163793234471303E-002
 Born           2   1.0810388424461648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5520738411205524     
 Born           1   3.7850373182150121E-002
 Born           2   1.2058598670374143E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   941.39889586172342     
 Born           1   2.4697411136176763E-002
 Born           2   4.1983096827490125E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   297.40791862300296     
 Born           1   3.7850373182174921E-002
 Born           2   1.2058598667956041E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5498338388769639     
 Born           1   3.6163793234463858E-002
 Born           2   1.0810388425198059E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0753003281945337     
 Born           1   3.6163793234469541E-002
 Born           2   1.0810388422646557E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1019076786453477     
 Born           1   3.6163793234468881E-002
 Born           2   1.0810388424448982E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5520738411205266     
 Born           1   3.7850373182152203E-002
 Born           2   1.2058598669803973E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1513262991473781     
 Born           1   3.6163793234465121E-002
 Born           2   1.0810388423647703E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1019076786449489     
 Born           1   3.6163793234470255E-002
 Born           2   1.0810388423121087E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1492272893225675     
 Born           1   3.7850373182149538E-002
 Born           2   1.2058598669973971E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5498338388769808     
 Born           1   3.6163793234459868E-002
 Born           2   1.0810388423765283E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1019076786454782     
 Born           1   3.6163793234474509E-002
 Born           2   1.0810388424446812E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0753003281943192     
 Born           1   3.6163793234471303E-002
 Born           2   1.0810388424461648E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5520738411205524     
 Born           1   3.7850373182150121E-002
 Born           2   1.2058598670374143E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   345.09167661744397     
 Born           1   2.2893976687137007E-002
 Born           2   3.8997099895584385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   327.28926326336199     
 Born           1   3.8215595575573559E-002
 Born           2   1.2396003832210580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6074102184598229     
 Born           1   3.6470234185453455E-002
 Born           2   1.1096665675919039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1251798996731401     
 Born           1   3.6470234185457466E-002
 Born           2   1.1096665677279017E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2171208698973155     
 Born           1   3.6470234185444657E-002
 Born           2   1.1096665676354918E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6097106530445284     
 Born           1   3.8215595575536151E-002
 Born           2   1.2396003832572484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2511367504737674     
 Born           1   3.6470234185458805E-002
 Born           2   1.1096665676674373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2171208698969052     
 Born           1   3.6470234185458354E-002
 Born           2   1.1096665676497116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2489620951924776     
 Born           1   3.8215595575534847E-002
 Born           2   1.2396003832816757E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6074102184598393     
 Born           1   3.6470234185446801E-002
 Born           2   1.1096665677354151E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2171208698974425     
 Born           1   3.6470234185460651E-002
 Born           2   1.1096665676520367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1251798996729123     
 Born           1   3.6470234185444039E-002
 Born           2   1.1096665676363200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6097106530445582     
 Born           1   3.8215595575535499E-002
 Born           2   1.2396003832568423E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   867.89178930667515     
 Born           1   2.2893976687137007E-002
 Born           2   3.8997099895584385E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   327.28926326336199     
 Born           1   3.8215595575573559E-002
 Born           2   1.2396003832210580E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6074102184598229     
 Born           1   3.6470234185453455E-002
 Born           2   1.1096665675919039E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1251798996731401     
 Born           1   3.6470234185457466E-002
 Born           2   1.1096665677279017E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.2171208698973155     
 Born           1   3.6470234185444657E-002
 Born           2   1.1096665676354918E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6097106530445284     
 Born           1   3.8215595575536151E-002
 Born           2   1.2396003832572484E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.2511367504737674     
 Born           1   3.6470234185458805E-002
 Born           2   1.1096665676674373E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.2171208698969052     
 Born           1   3.6470234185458354E-002
 Born           2   1.1096665676497116E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.2489620951924776     
 Born           1   3.8215595575534847E-002
 Born           2   1.2396003832816757E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6074102184598393     
 Born           1   3.6470234185446801E-002
 Born           2   1.1096665677354151E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.2171208698974425     
 Born           1   3.6470234185460651E-002
 Born           2   1.1096665676520367E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1251798996729123     
 Born           1   3.6470234185444039E-002
 Born           2   1.1096665676363200E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6097106530445582     
 Born           1   3.8215595575535499E-002
 Born           2   1.2396003832568423E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   372.28238640193302     
 Born           1   2.0666297858416890E-002
 Born           2   3.5050957431554135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   351.87539973215394     
 Born           1   3.8661985553304315E-002
 Born           2   1.2786157294243259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6754179404111191     
 Born           1   3.6849355907580317E-002
 Born           2   1.1428136521394401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1840963977427577     
 Born           1   3.6849355907562754E-002
 Born           2   1.1428136523655679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3532062863674730     
 Born           1   3.6849355907583724E-002
 Born           2   1.1428136522464160E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6777883478829430     
 Born           1   3.8661985553303573E-002
 Born           2   1.2786157295014810E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3690279102221838     
 Born           1   3.6849355907573725E-002
 Born           2   1.1428136522529556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3532062863670467     
 Born           1   3.6849355907561263E-002
 Born           2   1.1428136523277821E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3667664094364707     
 Born           1   3.8661985553302747E-002
 Born           2   1.2786157295049562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6754179404111280     
 Born           1   3.6849355907550230E-002
 Born           2   1.1428136523794077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3532062863675920     
 Born           1   3.6849355907582794E-002
 Born           2   1.1428136523720340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1840963977425125     
 Born           1   3.6849355907586367E-002
 Born           2   1.1428136522189126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6777883478829749     
 Born           1   3.8661985553302365E-002
 Born           2   1.2786157295087216E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   782.72947331895762     
 Born           1   2.0666297858416890E-002
 Born           2   3.5050957431554135E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   351.87539973215394     
 Born           1   3.8661985553304315E-002
 Born           2   1.2786157294243259E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6754179404111191     
 Born           1   3.6849355907580317E-002
 Born           2   1.1428136521394401E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1840963977427577     
 Born           1   3.6849355907562754E-002
 Born           2   1.1428136523655679E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.3532062863674730     
 Born           1   3.6849355907583724E-002
 Born           2   1.1428136522464160E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6777883478829430     
 Born           1   3.8661985553303573E-002
 Born           2   1.2786157295014810E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3690279102221838     
 Born           1   3.6849355907573725E-002
 Born           2   1.1428136522529556E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.3532062863670467     
 Born           1   3.6849355907561263E-002
 Born           2   1.1428136523277821E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3667664094364707     
 Born           1   3.8661985553302747E-002
 Born           2   1.2786157295049562E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6754179404111280     
 Born           1   3.6849355907550230E-002
 Born           2   1.1428136523794077E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.3532062863675920     
 Born           1   3.6849355907582794E-002
 Born           2   1.1428136523720340E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1840963977425125     
 Born           1   3.6849355907586367E-002
 Born           2   1.1428136522189126E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6777883478829749     
 Born           1   3.8661985553302365E-002
 Born           2   1.2786157295087216E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   390.88307024406851     
 Born           1   1.8277358526429751E-002
 Born           2   3.0557297616167116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   369.01831971758770     
 Born           1   3.9180350768080748E-002
 Born           2   1.3228494737160704E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7532169662168031     
 Born           1   3.7292061410941948E-002
 Born           2   1.1804083087074883E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2514953486308520     
 Born           1   3.7292061410983131E-002
 Born           2   1.1804083086266063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5088837066144025     
 Born           1   3.7292061410947500E-002
 Born           2   1.1804083087013539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7556667427240105     
 Born           1   3.9180350768071706E-002
 Born           2   1.3228494738287940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5038910886505690     
 Born           1   3.7292061410968268E-002
 Born           2   1.1804083085772367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5088837066139797     
 Born           1   3.7292061410991569E-002
 Born           2   1.1804083085380562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5015314871736773     
 Born           1   3.9180350768074253E-002
 Born           2   1.3228494738354131E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7532169662168244     
 Born           1   3.7292061410968379E-002
 Born           2   1.1804083086505520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5088837066145411     
 Born           1   3.7292061410966394E-002
 Born           2   1.1804083087227603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2514953486305922     
 Born           1   3.7292061410938090E-002
 Born           2   1.1804083086922175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7556667427240398     
 Born           1   3.9180350768077105E-002
 Born           2   1.3228494738336250E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   695.87686148609737     
 Born           1   1.8277358526429751E-002
 Born           2   3.0557297616167116E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   369.01831971758770     
 Born           1   3.9180350768080748E-002
 Born           2   1.3228494737160704E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7532169662168031     
 Born           1   3.7292061410941948E-002
 Born           2   1.1804083087074883E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2514953486308520     
 Born           1   3.7292061410983131E-002
 Born           2   1.1804083086266063E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5088837066144025     
 Born           1   3.7292061410947500E-002
 Born           2   1.1804083087013539E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7556667427240105     
 Born           1   3.9180350768071706E-002
 Born           2   1.3228494738287940E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.5038910886505690     
 Born           1   3.7292061410968268E-002
 Born           2   1.1804083085772367E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5088837066139797     
 Born           1   3.7292061410991569E-002
 Born           2   1.1804083085380562E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.5015314871736773     
 Born           1   3.9180350768074253E-002
 Born           2   1.3228494738354131E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7532169662168244     
 Born           1   3.7292061410968379E-002
 Born           2   1.1804083086505520E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5088837066145411     
 Born           1   3.7292061410966394E-002
 Born           2   1.1804083087227603E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2514953486305922     
 Born           1   3.7292061410938090E-002
 Born           2   1.1804083086922175E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7556667427240398     
 Born           1   3.9180350768077105E-002
 Born           2   1.3228494738336250E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   401.19645765302425     
 Born           1   1.6053537959863102E-002
 Born           2   2.6101097220353553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   379.02746832017652     
 Born           1   3.9745413430708559E-002
 Born           2   1.3716443873432570E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8385492588752550     
 Born           1   3.7774099572447414E-002
 Born           2   1.2218462444538571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3254205726414283     
 Born           1   3.7774099572471152E-002
 Born           2   1.2218462443654271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6796357950613725     
 Born           1   3.7774099572446429E-002
 Born           2   1.2218462444538530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8410865390100604     
 Born           1   3.9745413430709413E-002
 Born           2   1.3716443874897078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6518136807155388     
 Born           1   3.7774099572469966E-002
 Born           2   1.2218462445045267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6796357950609240     
 Born           1   3.7774099572469549E-002
 Born           2   1.2218462443980591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6493457944932608     
 Born           1   3.9745413430708879E-002
 Born           2   1.3716443874142660E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8385492588752665     
 Born           1   3.7774099572451980E-002
 Born           2   1.2218462443615055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6796357950615075     
 Born           1   3.7774099572442835E-002
 Born           2   1.2218462445829682E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3254205726411525     
 Born           1   3.7774099572445735E-002
 Born           2   1.2218462444550974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8410865390100928     
 Born           1   3.9745413430711606E-002
 Born           2   1.3716443874266997E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   618.69263397406121     
 Born           1   1.6053537959863102E-002
 Born           2   2.6101097220353553E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   379.02746832017652     
 Born           1   3.9745413430708559E-002
 Born           2   1.3716443873432570E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8385492588752550     
 Born           1   3.7774099572447414E-002
 Born           2   1.2218462444538571E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3254205726414283     
 Born           1   3.7774099572471152E-002
 Born           2   1.2218462443654271E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6796357950613725     
 Born           1   3.7774099572446429E-002
 Born           2   1.2218462444538530E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8410865390100604     
 Born           1   3.9745413430709413E-002
 Born           2   1.3716443874897078E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.6518136807155388     
 Born           1   3.7774099572469966E-002
 Born           2   1.2218462445045267E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6796357950609240     
 Born           1   3.7774099572469549E-002
 Born           2   1.2218462443980591E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.6493457944932608     
 Born           1   3.9745413430708879E-002
 Born           2   1.3716443874142660E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8385492588752665     
 Born           1   3.7774099572451980E-002
 Born           2   1.2218462443615055E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6796357950615075     
 Born           1   3.7774099572442835E-002
 Born           2   1.2218462445829682E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3254205726411525     
 Born           1   3.7774099572445735E-002
 Born           2   1.2218462444550974E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8410865390100928     
 Born           1   3.9745413430711606E-002
 Born           2   1.3716443874266997E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   405.51946705942765     
 Born           1   1.4230862278205376E-002
 Born           2   2.2173221072199120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   383.86931741812441     
 Born           1   4.0308559001500051E-002
 Born           2   1.4233939953774339E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9267302918057605     
 Born           1   3.8249364416068542E-002
 Born           2   1.2656873421067045E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4018137716203074     
 Born           1   3.8249364416076632E-002
 Born           2   1.2656873421942671E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8560904822117967     
 Born           1   3.8249364416064392E-002
 Born           2   1.2656873422018909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9293601938425278     
 Born           1   4.0308559001509169E-002
 Born           2   1.4233939952228256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8046779615764947     
 Born           1   3.8249364416074273E-002
 Born           2   1.2656873421252999E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8560904822113455     
 Born           1   3.8249364416078090E-002
 Born           2   1.2656873422223954E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8020945033203706     
 Born           1   4.0308559001506011E-002
 Born           2   1.4233939952957742E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9267302918057738     
 Born           1   3.8249364416054810E-002
 Born           2   1.2656873422247004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8560904822119451     
 Born           1   3.8249364416067112E-002
 Born           2   1.2656873422849007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4018137716200174     
 Born           1   3.8249364416064253E-002
 Born           2   1.2656873422059526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9293601938425593     
 Born           1   4.0308559001503409E-002
 Born           2   1.4233939953173081E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   556.38690602736199     
 Born           1   1.4230862278205376E-002
 Born           2   2.2173221072199120E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   383.86931741812441     
 Born           1   4.0308559001500051E-002
 Born           2   1.4233939953774339E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9267302918057605     
 Born           1   3.8249364416068542E-002
 Born           2   1.2656873421067045E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4018137716203074     
 Born           1   3.8249364416076632E-002
 Born           2   1.2656873421942671E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8560904822117967     
 Born           1   3.8249364416064392E-002
 Born           2   1.2656873422018909E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9293601938425278     
 Born           1   4.0308559001509169E-002
 Born           2   1.4233939952228256E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8046779615764947     
 Born           1   3.8249364416074273E-002
 Born           2   1.2656873421252999E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8560904822113455     
 Born           1   3.8249364416078090E-002
 Born           2   1.2656873422223954E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8020945033203706     
 Born           1   4.0308559001506011E-002
 Born           2   1.4233939952957742E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9267302918057738     
 Born           1   3.8249364416054810E-002
 Born           2   1.2656873422247004E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8560904822119451     
 Born           1   3.8249364416067112E-002
 Born           2   1.2656873422849007E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4018137716200174     
 Born           1   3.8249364416064253E-002
 Born           2   1.2656873422059526E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9293601938425593     
 Born           1   4.0308559001503409E-002
 Born           2   1.4233939953173081E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   406.40640213452747     
 Born           1   1.2886790164406555E-002
 Born           2   1.9026371560826059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.59468984654370     
 Born           1   4.0791631838539080E-002
 Born           2   1.4751766546573620E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0098905667375622     
 Born           1   3.8644275837947363E-002
 Born           2   1.3093406899345706E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4738574389226091     
 Born           1   3.8644275837989323E-002
 Born           2   1.3093406899263510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0225033378228883     
 Born           1   3.8644275837947398E-002
 Born           2   1.3093406899553813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0126127752628316     
 Born           1   4.0791631838542723E-002
 Born           2   1.4751766545291521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9488464524046885     
 Born           1   3.8644275837990412E-002
 Born           2   1.3093406899695027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0225033378224211     
 Born           1   3.8644275837985659E-002
 Born           2   1.3093406898974889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9461456212856136     
 Born           1   4.0791631838549010E-002
 Born           2   1.4751766544781857E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0098905667375737     
 Born           1   3.8644275837972607E-002
 Born           2   1.3093406897632249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0225033378230499     
 Born           1   3.8644275837984049E-002
 Born           2   1.3093406898122221E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4738574389222983     
 Born           1   3.8644275837947772E-002
 Born           2   1.3093406899509225E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0126127752628644     
 Born           1   4.0791631838547213E-002
 Born           2   1.4751766544972576E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   512.29253076262592     
 Born           1   1.2886790164406555E-002
 Born           2   1.9026371560826059E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.59468984654370     
 Born           1   4.0791631838539080E-002
 Born           2   1.4751766546573620E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0098905667375622     
 Born           1   3.8644275837947363E-002
 Born           2   1.3093406899345706E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4738574389226091     
 Born           1   3.8644275837989323E-002
 Born           2   1.3093406899263510E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.0225033378228883     
 Born           1   3.8644275837947398E-002
 Born           2   1.3093406899553813E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0126127752628316     
 Born           1   4.0791631838542723E-002
 Born           2   1.4751766545291521E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.9488464524046885     
 Born           1   3.8644275837990412E-002
 Born           2   1.3093406899695027E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.0225033378224211     
 Born           1   3.8644275837985659E-002
 Born           2   1.3093406898974889E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.9461456212856136     
 Born           1   4.0791631838549010E-002
 Born           2   1.4751766544781857E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0098905667375737     
 Born           1   3.8644275837972607E-002
 Born           2   1.3093406897632249E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.0225033378230499     
 Born           1   3.8644275837984049E-002
 Born           2   1.3093406898122221E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4738574389222983     
 Born           1   3.8644275837947772E-002
 Born           2   1.3093406899509225E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0126127752628644     
 Born           1   4.0791631838547213E-002
 Born           2   1.4751766544972576E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   405.51749027560834     
 Born           1   1.1973548676751513E-002
 Born           2   1.6693051021601668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.35693770744507     
 Born           1   4.1087095016978659E-002
 Born           2   1.5225741250365381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0768064899343717     
 Born           1   3.8858246561404824E-002
 Born           2   1.3489165799818645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5318283403856094     
 Born           1   3.8858246561420388E-002
 Born           2   1.3489165799774174E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1564190104720744     
 Born           1   3.8858246561397372E-002
 Born           2   1.3489165799899526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0796125255883542     
 Born           1   4.1087095016964045E-002
 Born           2   1.5225741252305187E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0648685305906582     
 Born           1   3.8858246561414428E-002
 Born           2   1.3489165800144052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1564190104716037     
 Born           1   3.8858246561422539E-002
 Born           2   1.3489165799674126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0620570490378380     
 Born           1   4.1087095016961887E-002
 Born           2   1.5225741252772039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0768064899343912     
 Born           1   3.8858246561398441E-002
 Born           2   1.3489165799718101E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1564190104722396     
 Born           1   3.8858246561428951E-002
 Born           2   1.3489165799727412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5318283403852910     
 Born           1   3.8858246561396560E-002
 Born           2   1.3489165799927168E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0796125255883879     
 Born           1   4.1087095016964101E-002
 Born           2   1.5225741252795140E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   481.76405429860466     
 Born           1   1.1973548676751513E-002
 Born           2   1.6693051021601668E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.35693770744507     
 Born           1   4.1087095016978659E-002
 Born           2   1.5225741250365381E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0768064899343717     
 Born           1   3.8858246561404824E-002
 Born           2   1.3489165799818645E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5318283403856094     
 Born           1   3.8858246561420388E-002
 Born           2   1.3489165799774174E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.1564190104720744     
 Born           1   3.8858246561397372E-002
 Born           2   1.3489165799899526E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0796125255883542     
 Born           1   4.1087095016964045E-002
 Born           2   1.5225741252305187E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0648685305906582     
 Born           1   3.8858246561414428E-002
 Born           2   1.3489165800144052E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.1564190104716037     
 Born           1   3.8858246561422539E-002
 Born           2   1.3489165799674126E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0620570490378380     
 Born           1   4.1087095016961887E-002
 Born           2   1.5225741252772039E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0768064899343912     
 Born           1   3.8858246561398441E-002
 Born           2   1.3489165799718101E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.1564190104722396     
 Born           1   3.8858246561428951E-002
 Born           2   1.3489165799727412E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5318283403852910     
 Born           1   3.8858246561396560E-002
 Born           2   1.3489165799927168E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0796125255883879     
 Born           1   4.1087095016964101E-002
 Born           2   1.5225741252795140E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   403.36158925882182     
 Born           1   1.1388133643503001E-002
 Born           2   1.5070689572577140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   383.30388720730912     
 Born           1   4.1072455750909405E-002
 Born           2   1.5600254626123053E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1141683745772442     
 Born           1   3.8777589180347058E-002
 Born           2   1.3795526075164073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5641960061036881     
 Born           1   3.8777589180348827E-002
 Born           2   1.3795526076746019E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2312079126616968     
 Born           1   3.8777589180346426E-002
 Born           2   1.3795526075355692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1170395441274064     
 Born           1   4.1072455750902639E-002
 Born           2   1.5600254626824128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1296775205383254     
 Born           1   3.8777589180347946E-002
 Born           2   1.3795526076600429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2312079126612154     
 Born           1   3.8777589180349438E-002
 Born           2   1.3795526076439783E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1267731128938836     
 Born           1   4.1072455750901918E-002
 Born           2   1.5600254627050759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1141683745772601     
 Born           1   3.8777589180329627E-002
 Born           2   1.3795526075819075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2312079126618869     
 Born           1   3.8777589180340424E-002
 Born           2   1.3795526076534938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5641960061033653     
 Born           1   3.8777589180345483E-002
 Born           2   1.3795526075832025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1170395441274392     
 Born           1   4.1072455750904131E-002
 Born           2   1.5600254627211302E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.45355831697799     
 Born           1   1.1388133643503001E-002
 Born           2   1.5070689572577140E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   383.30388720730912     
 Born           1   4.1072455750909405E-002
 Born           2   1.5600254626123053E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1141683745772442     
 Born           1   3.8777589180347058E-002
 Born           2   1.3795526075164073E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5641960061036881     
 Born           1   3.8777589180348827E-002
 Born           2   1.3795526076746019E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.2312079126616968     
 Born           1   3.8777589180346426E-002
 Born           2   1.3795526075355692E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1170395441274064     
 Born           1   4.1072455750902639E-002
 Born           2   1.5600254626824128E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1296775205383254     
 Born           1   3.8777589180347946E-002
 Born           2   1.3795526076600429E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.2312079126612154     
 Born           1   3.8777589180349438E-002
 Born           2   1.3795526076439783E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1267731128938836     
 Born           1   4.1072455750901918E-002
 Born           2   1.5600254627050759E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1141683745772601     
 Born           1   3.8777589180329627E-002
 Born           2   1.3795526075819075E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.2312079126618869     
 Born           1   3.8777589180340424E-002
 Born           2   1.3795526076534938E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5641960061033653     
 Born           1   3.8777589180345483E-002
 Born           2   1.3795526075832025E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1170395441274392     
 Born           1   4.1072455750904131E-002
 Born           2   1.5600254627211302E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   399.57859785782125     
 Born           1   1.1026180299354534E-002
 Born           2   1.4001910524662229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   379.00785843262236     
 Born           1   4.0644016133764095E-002
 Born           2   1.5820337294323238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1099178537107512     
 Born           1   3.8307415420133134E-002
 Born           2   1.3964867043001855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5605139977568743     
 Born           1   3.8307415420133661E-002
 Born           2   1.3964867043606737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2227432925571691     
 Born           1   3.8307415420134855E-002
 Born           2   1.3964867043206132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1128254459665214     
 Born           1   4.0644016133772172E-002
 Born           2   1.5820337293810256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1223741947850288     
 Born           1   3.8307415420145562E-002
 Born           2   1.3964867043453588E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2227432925566877     
 Born           1   3.8307415420134099E-002
 Born           2   1.3964867043529628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1194058366452451     
 Born           1   4.0644016133772748E-002
 Born           2   1.5820337293728524E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1099178537107646     
 Born           1   3.8307415420120249E-002
 Born           2   1.3964867043237252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2227432925573858     
 Born           1   3.8307415420145818E-002
 Born           2   1.3964867042388145E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5605139977565545     
 Born           1   3.8307415420134515E-002
 Born           2   1.3964867043592390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1128254459665570     
 Born           1   4.0644016133774281E-002
 Born           2   1.5820337293725642E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   447.78003165421063     
 Born           1   1.1026180299354534E-002
 Born           2   1.4001910524662229E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   379.00785843262236     
 Born           1   4.0644016133764095E-002
 Born           2   1.5820337294323238E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1099178537107512     
 Born           1   3.8307415420133134E-002
 Born           2   1.3964867043001855E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5605139977568743     
 Born           1   3.8307415420133661E-002
 Born           2   1.3964867043606737E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.2227432925571691     
 Born           1   3.8307415420134855E-002
 Born           2   1.3964867043206132E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1128254459665214     
 Born           1   4.0644016133772172E-002
 Born           2   1.5820337293810256E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1223741947850288     
 Born           1   3.8307415420145562E-002
 Born           2   1.3964867043453588E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.2227432925566877     
 Born           1   3.8307415420134099E-002
 Born           2   1.3964867043529628E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1194058366452451     
 Born           1   4.0644016133772748E-002
 Born           2   1.5820337293728524E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1099178537107646     
 Born           1   3.8307415420120249E-002
 Born           2   1.3964867043237252E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.2227432925573858     
 Born           1   3.8307415420145818E-002
 Born           2   1.3964867042388145E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5605139977565545     
 Born           1   3.8307415420134515E-002
 Born           2   1.3964867043592390E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1128254459665570     
 Born           1   4.0644016133774281E-002
 Born           2   1.5820337293725642E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   393.46362741897411     
 Born           1   1.0806024230614492E-002
 Born           2   1.3328672299014318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   372.07649365815843     
 Born           1   3.9761833645441870E-002
 Born           2   1.5850662110515769E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0579818296760646     
 Born           1   3.7413630556279290E-002
 Born           2   1.3967263549685027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5155210308608140     
 Born           1   3.7413630556299010E-002
 Born           2   1.3967263548880191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1188726316837787     
 Born           1   3.7413630556286014E-002
 Born           2   1.3967263549079139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0608908102365486     
 Born           1   3.9761833645440482E-002
 Born           2   1.5850662110482750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0324308521784751     
 Born           1   3.7413630556304540E-002
 Born           2   1.3967263548676645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1188726316833044     
 Born           1   3.7413630556302015E-002
 Born           2   1.3967263548250985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0294353351896302     
 Born           1   3.9761833645443376E-002
 Born           2   1.5850662110434581E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0579818296760841     
 Born           1   3.7413630556283294E-002
 Born           2   1.3967263548710448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1188726316840114     
 Born           1   3.7413630556325066E-002
 Born           2   1.3967263547993956E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5155210308604992     
 Born           1   3.7413630556285889E-002
 Born           2   1.3967263548807270E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0608908102365842     
 Born           1   3.9761833645439455E-002
 Born           2   1.5850662110254046E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   438.33055104028739     
 Born           1   1.0806024230614492E-002
 Born           2   1.3328672299014318E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   372.07649365815843     
 Born           1   3.9761833645441870E-002
 Born           2   1.5850662110515769E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0579818296760646     
 Born           1   3.7413630556279290E-002
 Born           2   1.3967263549685027E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5155210308608140     
 Born           1   3.7413630556299010E-002
 Born           2   1.3967263548880191E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.1188726316837787     
 Born           1   3.7413630556286014E-002
 Born           2   1.3967263549079139E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0608908102365486     
 Born           1   3.9761833645440482E-002
 Born           2   1.5850662110482750E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0324308521784751     
 Born           1   3.7413630556304540E-002
 Born           2   1.3967263548676645E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.1188726316833044     
 Born           1   3.7413630556302015E-002
 Born           2   1.3967263548250985E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0294353351896302     
 Born           1   3.9761833645443376E-002
 Born           2   1.5850662110434581E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0579818296760841     
 Born           1   3.7413630556283294E-002
 Born           2   1.3967263548710448E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.1188726316840114     
 Born           1   3.7413630556325066E-002
 Born           2   1.3967263547993956E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5155210308604992     
 Born           1   3.7413630556285889E-002
 Born           2   1.3967263548807270E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0608908102365842     
 Born           1   3.9761833645439455E-002
 Born           2   1.5850662110254046E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   384.54852117166348     
 Born           1   1.0671993287490633E-002
 Born           2   1.2920043750107068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.63867733395233     
 Born           1   3.8480806264213685E-002
 Born           2   1.5692134431528345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9618901887059694     
 Born           1   3.6151367106484984E-002
 Born           2   1.3804855469577894E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4322750865067229     
 Born           1   3.6151367106506793E-002
 Born           2   1.3804855468996114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9266560941776083     
 Born           1   3.6151367106486976E-002
 Born           2   1.3804855469248996E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9647659147793641     
 Born           1   3.8480806264212714E-002
 Born           2   1.5692134429961372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8659614487656500     
 Born           1   3.6151367106500666E-002
 Born           2   1.3804855469205622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9266560941771429     
 Born           1   3.6151367106509028E-002
 Born           2   1.3804855468392893E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8629765510705445     
 Born           1   3.8480806264208127E-002
 Born           2   1.5692134430290937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9618901887059854     
 Born           1   3.6151367106482736E-002
 Born           2   1.3804855468971277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9266560941778703     
 Born           1   3.6151367106506481E-002
 Born           2   1.3804855469265860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4322750865064293     
 Born           1   3.6151367106486559E-002
 Born           2   1.3804855469383456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9647659147793970     
 Born           1   3.8480806264211645E-002
 Born           2   1.5692134430405410E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   431.53812840305579     
 Born           1   1.0671993287490633E-002
 Born           2   1.2920043750107068E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   362.63867733395233     
 Born           1   3.8480806264213685E-002
 Born           2   1.5692134431528345E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9618901887059694     
 Born           1   3.6151367106484984E-002
 Born           2   1.3804855469577894E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4322750865067229     
 Born           1   3.6151367106506793E-002
 Born           2   1.3804855468996114E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9266560941776083     
 Born           1   3.6151367106486976E-002
 Born           2   1.3804855469248996E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9647659147793641     
 Born           1   3.8480806264212714E-002
 Born           2   1.5692134429961372E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8659614487656500     
 Born           1   3.6151367106500666E-002
 Born           2   1.3804855469205622E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9266560941771429     
 Born           1   3.6151367106509028E-002
 Born           2   1.3804855468392893E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8629765510705445     
 Born           1   3.8480806264208127E-002
 Born           2   1.5692134430290937E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9618901887059854     
 Born           1   3.6151367106482736E-002
 Born           2   1.3804855468971277E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9266560941778703     
 Born           1   3.6151367106506481E-002
 Born           2   1.3804855469265860E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4322750865064293     
 Born           1   3.6151367106486559E-002
 Born           2   1.3804855469383456E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9647659147793970     
 Born           1   3.8480806264211645E-002
 Born           2   1.5692134430405410E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   373.02124954743203     
 Born           1   1.0589138488253644E-002
 Born           2   1.2679826875062241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   351.47500051762984     
 Born           1   3.6943286989205577E-002
 Born           2   1.5384507850676148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8345755152579408     
 Born           1   3.4657077669777339E-002
 Born           2   1.3513806551482708E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3219799115668498     
 Born           1   3.4657077669801778E-002
 Born           2   1.3513806551992204E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6719663816890735     
 Born           1   3.4657077669777797E-002
 Born           2   1.3513806551579305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8373908767325045     
 Born           1   3.6943286989203870E-002
 Born           2   1.5384507851663639E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6453753633276529     
 Born           1   3.4657077669804519E-002
 Born           2   1.3513806552165788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6719663816886197     
 Born           1   3.4657077669794978E-002
 Born           2   1.3513806552314139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6424322145172958     
 Born           1   3.6943286989203662E-002
 Born           2   1.5384507851707785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8345755152579546     
 Born           1   3.4657077669777388E-002
 Born           2   1.3513806552218548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6719663816893497     
 Born           1   3.4657077669788532E-002
 Born           2   1.3513806551722175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3219799115665669     
 Born           1   3.4657077669775625E-002
 Born           2   1.3513806551698719E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8373908767325342     
 Born           1   3.6943286989201234E-002
 Born           2   1.5384507851730095E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.46519584199842     
 Born           1   1.0589138488253644E-002
 Born           2   1.2679826875062241E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   351.47500051762984     
 Born           1   3.6943286989205577E-002
 Born           2   1.5384507850676148E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8345755152579408     
 Born           1   3.4657077669777339E-002
 Born           2   1.3513806551482708E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3219799115668498     
 Born           1   3.4657077669801778E-002
 Born           2   1.3513806551992204E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6719663816890735     
 Born           1   3.4657077669777797E-002
 Born           2   1.3513806551579305E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8373908767325045     
 Born           1   3.6943286989203870E-002
 Born           2   1.5384507851663639E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.6453753633276529     
 Born           1   3.4657077669804519E-002
 Born           2   1.3513806552165788E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6719663816886197     
 Born           1   3.4657077669794978E-002
 Born           2   1.3513806552314139E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.6424322145172958     
 Born           1   3.6943286989203662E-002
 Born           2   1.5384507851707785E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8345755152579546     
 Born           1   3.4657077669777388E-002
 Born           2   1.3513806552218548E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6719663816893497     
 Born           1   3.4657077669788532E-002
 Born           2   1.3513806551722175E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3219799115665669     
 Born           1   3.4657077669775625E-002
 Born           2   1.3513806551698719E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8373908767325342     
 Born           1   3.6943286989201234E-002
 Born           2   1.5384507851730095E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   359.78050026084821     
 Born           1   1.0536655867316983E-002
 Born           2   1.2542798475617886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.78581690763644     
 Born           1   3.5335423362893685E-002
 Born           2   1.4992708743311292E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6942617765684953     
 Born           1   3.3106903886753802E-002
 Born           2   1.3152008353123902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2004233061558551     
 Born           1   3.3106903886770261E-002
 Born           2   1.3152008353983088E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3912635401111215     
 Born           1   3.3106903886749806E-002
 Born           2   1.3152008353068572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6970017747124255     
 Born           1   3.5335423362890493E-002
 Born           2   1.4992708742898541E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4022530927327796     
 Born           1   3.3106903886768756E-002
 Born           2   1.3152008353662005E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3912635401106899     
 Born           1   3.3106903886768964E-002
 Born           2   1.3152008354140154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3993709385157098     
 Born           1   3.5335423362890153E-002
 Born           2   1.4992708742934816E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6942617765685131     
 Born           1   3.3106903886749639E-002
 Born           2   1.3152008353865051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3912635401114137     
 Born           1   3.3106903886772433E-002
 Born           2   1.3152008352962139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2004233061555962     
 Born           1   3.3106903886751061E-002
 Born           2   1.3152008353168950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6970017747124544     
 Born           1   3.5335423362894205E-002
 Born           2   1.4992708742749605E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   422.57998899298025     
 Born           1   1.0536655867316983E-002
 Born           2   1.2542798475617886E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.78581690763644     
 Born           1   3.5335423362893685E-002
 Born           2   1.4992708743311292E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6942617765684953     
 Born           1   3.3106903886753802E-002
 Born           2   1.3152008353123902E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2004233061558551     
 Born           1   3.3106903886770261E-002
 Born           2   1.3152008353983088E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.3912635401111215     
 Born           1   3.3106903886749806E-002
 Born           2   1.3152008353068572E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6970017747124255     
 Born           1   3.5335423362890493E-002
 Born           2   1.4992708742898541E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.4022530927327796     
 Born           1   3.3106903886768756E-002
 Born           2   1.3152008353662005E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.3912635401106899     
 Born           1   3.3106903886768964E-002
 Born           2   1.3152008354140154E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3993709385157098     
 Born           1   3.5335423362890153E-002
 Born           2   1.4992708742934816E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6942617765685131     
 Born           1   3.3106903886749639E-002
 Born           2   1.3152008353865051E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.3912635401114137     
 Born           1   3.3106903886772433E-002
 Born           2   1.3152008352962139E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2004233061555962     
 Born           1   3.3106903886751061E-002
 Born           2   1.3152008353168950E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6970017747124544     
 Born           1   3.5335423362894205E-002
 Born           2   1.4992708742749605E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   346.13795832292340     
 Born           1   1.0502632166258874E-002
 Born           2   1.2467076492930968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   328.82072543387346     
 Born           1   3.3835875681367387E-002
 Born           2   1.4586540512445659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5592092417479329     
 Born           1   3.1668526838235185E-002
 Born           2   1.2781167422694589E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0834245343734077     
 Born           1   3.1668526838253698E-002
 Born           2   1.2781167422542928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1210810484586746     
 Born           1   3.1668526838234269E-002
 Born           2   1.2781167422884791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5618718185999989     
 Born           1   3.3835875681384429E-002
 Born           2   1.4586540512193945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1682392641663606     
 Born           1   3.1668526838253212E-002
 Born           2   1.2781167422630716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1210810484582581     
 Born           1   3.1668526838255245E-002
 Born           2   1.2781167422545395E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1654240908812747     
 Born           1   3.3835875681382806E-002
 Born           2   1.4586540512085181E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5592092417479528     
 Born           1   3.1668526838233645E-002
 Born           2   1.2781167423070341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1210810484589739     
 Born           1   3.1668526838261220E-002
 Born           2   1.2781167422491071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0834245343731608     
 Born           1   3.1668526838233443E-002
 Born           2   1.2781167423029819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5618718186000278     
 Born           1   3.3835875681380613E-002
 Born           2   1.4586540512435416E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.59844465610297     
 Born           1   1.0502632166258874E-002
 Born           2   1.2467076492930968E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   328.82072543387346     
 Born           1   3.3835875681367387E-002
 Born           2   1.4586540512445659E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.5592092417479329     
 Born           1   3.1668526838235185E-002
 Born           2   1.2781167422694589E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.0834245343734077     
 Born           1   3.1668526838253698E-002
 Born           2   1.2781167422542928E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.1210810484586746     
 Born           1   3.1668526838234269E-002
 Born           2   1.2781167422884791E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.5618718185999989     
 Born           1   3.3835875681384429E-002
 Born           2   1.4586540512193945E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.1682392641663606     
 Born           1   3.1668526838253212E-002
 Born           2   1.2781167422630716E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.1210810484582581     
 Born           1   3.1668526838255245E-002
 Born           2   1.2781167422545395E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.1654240908812747     
 Born           1   3.3835875681382806E-002
 Born           2   1.4586540512085181E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.5592092417479528     
 Born           1   3.1668526838233645E-002
 Born           2   1.2781167423070341E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.1210810484589739     
 Born           1   3.1668526838261220E-002
 Born           2   1.2781167422491071E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.0834245343731608     
 Born           1   3.1668526838233443E-002
 Born           2   1.2781167423029819E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.5618718186000278     
 Born           1   3.3835875681380613E-002
 Born           2   1.4586540512435416E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   333.40924845453054     
 Born           1   1.0480474466691817E-002
 Born           2   1.2426801034713640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   319.60665486315543     
 Born           1   3.2583621767667652E-002
 Born           2   1.4225304212583516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4441464586268893     
 Born           1   3.0471417897118953E-002
 Born           2   1.2453395225510834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9837432635569052     
 Born           1   3.0471417897143423E-002
 Born           2   1.2453395225190878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8908869556125412     
 Born           1   3.0471417897119664E-002
 Born           2   1.2453395225502960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4467405094329364     
 Born           1   3.2583621767651505E-002
 Born           2   1.4225304213690798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9688588937635654     
 Born           1   3.0471417897143908E-002
 Born           2   1.2453395225271358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8908869556121326     
 Born           1   3.0471417897143704E-002
 Born           2   1.2453395225265067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9661051274978609     
 Born           1   3.2583621767650763E-002
 Born           2   1.4225304213599042E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4441464586269004     
 Born           1   3.0471417897125833E-002
 Born           2   1.2453395224910736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8908869556128414     
 Born           1   3.0471417897140363E-002
 Born           2   1.2453395225089345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9837432635566725     
 Born           1   3.0471417897120844E-002
 Born           2   1.2453395225395063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4467405094329648     
 Born           1   3.2583621767652199E-002
 Born           2   1.4225304213516887E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.38034947904737     
 Born           1   1.0480474466691817E-002
 Born           2   1.2426801034713640E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   319.60665486315543     
 Born           1   3.2583621767667652E-002
 Born           2   1.4225304212583516E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4441464586268893     
 Born           1   3.0471417897118953E-002
 Born           2   1.2453395225510834E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9837432635569052     
 Born           1   3.0471417897143423E-002
 Born           2   1.2453395225190878E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.8908869556125412     
 Born           1   3.0471417897119664E-002
 Born           2   1.2453395225502960E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4467405094329364     
 Born           1   3.2583621767651505E-002
 Born           2   1.4225304213690798E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9688588937635654     
 Born           1   3.0471417897143908E-002
 Born           2   1.2453395225271358E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.8908869556121326     
 Born           1   3.0471417897143704E-002
 Born           2   1.2453395225265067E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9661051274978609     
 Born           1   3.2583621767650763E-002
 Born           2   1.4225304213599042E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4441464586269004     
 Born           1   3.0471417897125833E-002
 Born           2   1.2453395224910736E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.8908869556128414     
 Born           1   3.0471417897140363E-002
 Born           2   1.2453395225089345E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9837432635566725     
 Born           1   3.0471417897120844E-002
 Born           2   1.2453395225395063E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4467405094329648     
 Born           1   3.2583621767652199E-002
 Born           2   1.4225304213516887E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   322.63323749986819     
 Born           1   1.0466669476321942E-002
 Born           2   1.2406577837650856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   312.85331089630904     
 Born           1   3.1670493319613517E-002
 Born           2   1.3951592160306453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3591699408348163     
 Born           1   2.9600437317766622E-002
 Born           2   1.2205930616399801E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9101263329894524     
 Born           1   2.9600437317782648E-002
 Born           2   1.2205930616669422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7208821354645352     
 Born           1   2.9600437317766636E-002
 Born           2   1.2205930616584713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3617122074669874     
 Born           1   3.1670493319617965E-002
 Born           2   1.3951592161274087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8216100578400853     
 Born           1   2.9600437317781669E-002
 Born           2   1.2205930616817677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7208821354641390     
 Born           1   2.9600437317784719E-002
 Born           2   1.2205930616490952E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8189036315247744     
 Born           1   3.1670493319615987E-002
 Born           2   1.3951592161163685E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3591699408348319     
 Born           1   2.9600437317762421E-002
 Born           2   1.2205930616767143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7208821354648407     
 Born           1   2.9600437317783217E-002
 Born           2   1.2205930616029878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9101263329892215     
 Born           1   2.9600437317766091E-002
 Born           2   1.2205930616790993E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3617122074670140     
 Born           1   3.1670493319615974E-002
 Born           2   1.3951592161218364E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   415.86364728125966     
 Born           1   1.0466669476321942E-002
 Born           2   1.2406577837650856E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   312.85331089630904     
 Born           1   3.1670493319613517E-002
 Born           2   1.3951592160306453E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3591699408348163     
 Born           1   2.9600437317766622E-002
 Born           2   1.2205930616399801E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9101263329894524     
 Born           1   2.9600437317782648E-002
 Born           2   1.2205930616669422E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.7208821354645352     
 Born           1   2.9600437317766636E-002
 Born           2   1.2205930616584713E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3617122074669874     
 Born           1   3.1670493319617965E-002
 Born           2   1.3951592161274087E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8216100578400853     
 Born           1   2.9600437317781669E-002
 Born           2   1.2205930616817677E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.7208821354641390     
 Born           1   2.9600437317784719E-002
 Born           2   1.2205930616490952E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8189036315247744     
 Born           1   3.1670493319615987E-002
 Born           2   1.3951592161163685E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3591699408348319     
 Born           1   2.9600437317762421E-002
 Born           2   1.2205930616767143E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.7208821354648407     
 Born           1   2.9600437317783217E-002
 Born           2   1.2205930616029878E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9101263329892215     
 Born           1   2.9600437317766091E-002
 Born           2   1.2205930616790993E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3617122074670140     
 Born           1   3.1670493319615974E-002
 Born           2   1.3951592161218364E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   314.48757921004284     
 Born           1   1.0459445497299302E-002
 Born           2   1.2397753383109820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.98116585322407     
 Born           1   3.1148729353214371E-002
 Born           2   1.3791752110614420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3102531306374487     
 Born           1   2.9103414822036863E-002
 Born           2   1.2061703125787738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8677486747533125     
 Born           1   2.9103414822054252E-002
 Born           2   1.2061703125997326E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6230183170678059     
 Born           1   2.9103414822035586E-002
 Born           2   1.2061703125885142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3127651994857099     
 Born           1   3.1148729353219926E-002
 Born           2   1.3791752111196186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7368455256048687     
 Born           1   2.9103414822056851E-002
 Born           2   1.2061703125886628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6230183170674168     
 Born           1   2.9103414822055720E-002
 Born           2   1.2061703125947128E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7341670069355768     
 Born           1   3.1148729353218649E-002
 Born           2   1.3791752111405389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3102531306374647     
 Born           1   2.9103414822036485E-002
 Born           2   1.2061703125968515E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6230183170680981     
 Born           1   2.9103414822060490E-002
 Born           2   1.2061703125765979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8677486747530856     
 Born           1   2.9103414822037221E-002
 Born           2   1.2061703125733396E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3127651994857388     
 Born           1   3.1148729353217160E-002
 Born           2   1.3791752111625341E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   415.02458428574516     
 Born           1   1.0459445497299302E-002
 Born           2   1.2397753383109820E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   308.98116585322407     
 Born           1   3.1148729353214371E-002
 Born           2   1.3791752110614420E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3102531306374487     
 Born           1   2.9103414822036863E-002
 Born           2   1.2061703125787738E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8677486747533125     
 Born           1   2.9103414822054252E-002
 Born           2   1.2061703125997326E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.6230183170678059     
 Born           1   2.9103414822035586E-002
 Born           2   1.2061703125885142E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3127651994857099     
 Born           1   3.1148729353219926E-002
 Born           2   1.3791752111196186E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7368455256048687     
 Born           1   2.9103414822056851E-002
 Born           2   1.2061703125886628E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.6230183170674168     
 Born           1   2.9103414822055720E-002
 Born           2   1.2061703125947128E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7341670069355768     
 Born           1   3.1148729353218649E-002
 Born           2   1.3791752111405389E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3102531306374647     
 Born           1   2.9103414822036485E-002
 Born           2   1.2061703125968515E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.6230183170680981     
 Born           1   2.9103414822060490E-002
 Born           2   1.2061703125765979E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8677486747530856     
 Born           1   2.9103414822037221E-002
 Born           2   1.2061703125733396E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3127651994857388     
 Born           1   3.1148729353217160E-002
 Born           2   1.3791752111625341E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   314.61886894996712     
 Born           1   1.0434826051450749E-002
 Born           2   1.2378065154690390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.00337774755775     
 Born           1   2.9142689924603428E-002
 Born           2   1.3156769869133994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1200153378311799     
 Born           1   2.7196509733922659E-002
 Born           2   1.1490385062898150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7029416571764249     
 Born           1   2.7196509733938529E-002
 Born           2   1.1490385063002350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2424229986704161     
 Born           1   2.7196509733922496E-002
 Born           2   1.1490385063202388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1224076747126968     
 Born           1   2.9142689924604510E-002
 Born           2   1.3156769868938914E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4071921396423894     
 Born           1   2.7196509733941224E-002
 Born           2   1.1490385063270142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2424229986700475     
 Born           1   2.7196509733935961E-002
 Born           2   1.1490385063376043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4046260288786412     
 Born           1   2.9142689924604621E-002
 Born           2   1.3156769869175229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1200153378311981     
 Born           1   2.7196509733926216E-002
 Born           2   1.1490385063025061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2424229986707065     
 Born           1   2.7196509733937810E-002
 Born           2   1.1490385063076279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7029416571762099     
 Born           1   2.7196509733922250E-002
 Born           2   1.1490385063147541E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1224076747127243     
 Born           1   2.9142689924607577E-002
 Born           2   1.3156769868963520E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.91978718236169     
 Born           1   1.0434826051450749E-002
 Born           2   1.2378065154690390E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.00337774755775     
 Born           1   2.9142689924603428E-002
 Born           2   1.3156769869133994E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1200153378311799     
 Born           1   2.7196509733922659E-002
 Born           2   1.1490385062898150E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7029416571764249     
 Born           1   2.7196509733938529E-002
 Born           2   1.1490385063002350E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2424229986704161     
 Born           1   2.7196509733922496E-002
 Born           2   1.1490385063202388E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1224076747126968     
 Born           1   2.9142689924604510E-002
 Born           2   1.3156769868938914E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4071921396423894     
 Born           1   2.7196509733941224E-002
 Born           2   1.1490385063270142E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2424229986700475     
 Born           1   2.7196509733935961E-002
 Born           2   1.1490385063376043E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4046260288786412     
 Born           1   2.9142689924604621E-002
 Born           2   1.3156769869175229E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1200153378311981     
 Born           1   2.7196509733926216E-002
 Born           2   1.1490385063025061E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2424229986707065     
 Born           1   2.7196509733937810E-002
 Born           2   1.1490385063076279E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7029416571762099     
 Born           1   2.7196509733922250E-002
 Born           2   1.1490385063147541E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1224076747127243     
 Born           1   2.9142689924607577E-002
 Born           2   1.3156769868963520E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   308.25684277997726     
 Born           1   1.0367359277018507E-002
 Born           2   1.2405178361947622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   244.49684081707701     
 Born           1   2.2647971788881682E-002
 Born           2   1.0923497864168388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4846210669004707     
 Born           1   2.1060709042030459E-002
 Born           2   9.4943836595789703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1524859173954751     
 Born           1   2.1060709042051096E-002
 Born           2   9.4943836594581251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9712147960361870     
 Born           1   2.1060709042029949E-002
 Born           2   9.4943836594520495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4865937457286744     
 Born           1   2.2647971788878517E-002
 Born           2   1.0923497864750467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3061190291675766     
 Born           1   2.1060709042049409E-002
 Born           2   9.4943836595206145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9712147960358948     
 Born           1   2.1060709042052643E-002
 Born           2   9.4943836592639296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3039617242422645     
 Born           1   2.2647971788879295E-002
 Born           2   1.0923497864586014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4846210669004853     
 Born           1   2.1060709042035965E-002
 Born           2   9.4943836595116359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9712147960364490     
 Born           1   2.1060709042046155E-002
 Born           2   9.4943836594182590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1524859173952984     
 Born           1   2.1060709042031112E-002
 Born           2   9.4943836595659368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4865937457286953     
 Born           1   2.2647971788881019E-002
 Born           2   1.0923497865020373E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   401.99596736738090     
 Born           1   1.0367359277018507E-002
 Born           2   1.2405178361947622E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   244.49684081707701     
 Born           1   2.2647971788881682E-002
 Born           2   1.0923497864168388E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4846210669004707     
 Born           1   2.1060709042030459E-002
 Born           2   9.4943836595789703E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1524859173954751     
 Born           1   2.1060709042051096E-002
 Born           2   9.4943836594581251E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9712147960361870     
 Born           1   2.1060709042029949E-002
 Born           2   9.4943836594520495E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4865937457286744     
 Born           1   2.2647971788878517E-002
 Born           2   1.0923497864750467E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3061190291675766     
 Born           1   2.1060709042049409E-002
 Born           2   9.4943836595206145E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9712147960358948     
 Born           1   2.1060709042052643E-002
 Born           2   9.4943836592639296E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3039617242422645     
 Born           1   2.2647971788879295E-002
 Born           2   1.0923497864586014E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4846210669004853     
 Born           1   2.1060709042035965E-002
 Born           2   9.4943836595116359E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9712147960364490     
 Born           1   2.1060709042046155E-002
 Born           2   9.4943836594182590E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1524859173952984     
 Born           1   2.1060709042031112E-002
 Born           2   9.4943836595659368E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4865937457286953     
 Born           1   2.2647971788881019E-002
 Born           2   1.0923497865020373E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   252.13608808031421     
 Born           1   1.0297233440735860E-002
 Born           2   1.2481242961941252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   200.60096408914211     
 Born           1   1.7083884092026502E-002
 Born           2   8.8231132458963641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9177554038729492     
 Born           1   1.5853064808118468E-002
 Born           2   7.6289099250282893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6613977020017516     
 Born           1   1.5853064808127662E-002
 Born           2   7.6289099248115966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8370887499157487     
 Born           1   1.5853064808117059E-002
 Born           2   7.6289099251610607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9193333657557157     
 Born           1   1.7083884092023598E-002
 Born           2   8.8231132456690055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3237672140343273     
 Born           1   1.5853064808128089E-002
 Born           2   7.6289099248870218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8370887499155168     
 Born           1   1.5853064808127659E-002
 Born           2   7.6289099247667838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3220089204377339     
 Born           1   1.7083884092023868E-002
 Born           2   8.8231132456124278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9177554038729601     
 Born           1   1.5853064808116196E-002
 Born           2   7.6289099248403970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8370887499159743     
 Born           1   1.5853064808127530E-002
 Born           2   7.6289099253804598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6613977020016153     
 Born           1   1.5853064808116241E-002
 Born           2   7.6289099251144441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9193333657557332     
 Born           1   1.7083884092024774E-002
 Born           2   8.8231132455173650E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   391.93987277086171     
 Born           1   1.0297233440735860E-002
 Born           2   1.2481242961941252E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.60096408914211     
 Born           1   1.7083884092026502E-002
 Born           2   8.8231132458963641E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9177554038729492     
 Born           1   1.5853064808118468E-002
 Born           2   7.6289099250282893E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6613977020017516     
 Born           1   1.5853064808127662E-002
 Born           2   7.6289099248115966E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8370887499157487     
 Born           1   1.5853064808117059E-002
 Born           2   7.6289099251610607E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9193333657557157     
 Born           1   1.7083884092023598E-002
 Born           2   8.8231132456690055E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3237672140343273     
 Born           1   1.5853064808128089E-002
 Born           2   7.6289099248870218E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8370887499155168     
 Born           1   1.5853064808127659E-002
 Born           2   7.6289099247667838E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3220089204377339     
 Born           1   1.7083884092023868E-002
 Born           2   8.8231132456124278E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9177554038729601     
 Born           1   1.5853064808116196E-002
 Born           2   7.6289099248403970E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8370887499159743     
 Born           1   1.5853064808127530E-002
 Born           2   7.6289099253804598E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6613977020016153     
 Born           1   1.5853064808116241E-002
 Born           2   7.6289099251144441E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9193333657557332     
 Born           1   1.7083884092024774E-002
 Born           2   8.8231132455173650E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.41009154466849     
 Born           1   1.0213046928744526E-002
 Born           2   1.2342982499885673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   202.86459727228268     
 Born           1   1.6072326827286900E-002
 Born           2   8.6782397620403695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8433221509129780     
 Born           1   1.4852065889277980E-002
 Born           2   7.4877613265088392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5969152329849483     
 Born           1   1.4852065889288883E-002
 Born           2   7.4877613263031105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6881971766763706     
 Born           1   1.4852065889278504E-002
 Born           2   7.4877613266034331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8448750451052849     
 Born           1   1.6072326827290168E-002
 Born           2   8.6782397611411335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1948201856055540     
 Born           1   1.4852065889288836E-002
 Born           2   7.4877613264036024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6881971766761459     
 Born           1   1.4852065889288257E-002
 Born           2   7.4877613262216327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1930697484161144     
 Born           1   1.6072326827290470E-002
 Born           2   8.6782397612461941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8433221509129909     
 Born           1   1.4852065889281075E-002
 Born           2   7.4877613262748385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6881971766765997     
 Born           1   1.4852065889287837E-002
 Born           2   7.4877613260450500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5969152329848133     
 Born           1   1.4852065889280095E-002
 Born           2   7.4877613265991383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8448750451053026     
 Born           1   1.6072326827289034E-002
 Born           2   8.6782397612789289E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   387.91207599791875     
 Born           1   1.0213046928744526E-002
 Born           2   1.2342982499885673E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.86459727228268     
 Born           1   1.6072326827286900E-002
 Born           2   8.6782397620403695E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8433221509129780     
 Born           1   1.4852065889277980E-002
 Born           2   7.4877613265088392E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5969152329849483     
 Born           1   1.4852065889288883E-002
 Born           2   7.4877613263031105E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6881971766763706     
 Born           1   1.4852065889278504E-002
 Born           2   7.4877613266034331E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8448750451052849     
 Born           1   1.6072326827290168E-002
 Born           2   8.6782397611411335E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1948201856055540     
 Born           1   1.4852065889288836E-002
 Born           2   7.4877613264036024E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6881971766761459     
 Born           1   1.4852065889288257E-002
 Born           2   7.4877613262216327E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1930697484161144     
 Born           1   1.6072326827290470E-002
 Born           2   8.6782397612461941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8433221509129909     
 Born           1   1.4852065889281075E-002
 Born           2   7.4877613262748385E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6881971766765997     
 Born           1   1.4852065889287837E-002
 Born           2   7.4877613260450500E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5969152329848133     
 Born           1   1.4852065889280095E-002
 Born           2   7.4877613265991383E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8448750451053026     
 Born           1   1.6072326827289034E-002
 Born           2   8.6782397612789289E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.51377932401684     
 Born           1   1.0087408747689612E-002
 Born           2   1.2046160308805438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   226.45566784355321     
 Born           1   1.6238370177310862E-002
 Born           2   9.2901055695462372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9282937964574363     
 Born           1   1.4871052683863246E-002
 Born           2   8.0029424579200860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6705295838866070     
 Born           1   1.4871052683871025E-002
 Born           2   8.0029424577916704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8582610246573346     
 Born           1   1.4871052683863309E-002
 Born           2   8.0029424577075350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9299672446233660     
 Born           1   1.6238370177317565E-002
 Born           2   9.2901055694571673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3421691216774558     
 Born           1   1.4871052683869412E-002
 Born           2   8.0029424580975605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8582610246570974     
 Born           1   1.4871052683871568E-002
 Born           2   8.0029424578612884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3402565957666126     
 Born           1   1.6238370177317270E-002
 Born           2   9.2901055694206256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9282937964574460     
 Born           1   1.4871052683860126E-002
 Born           2   8.0029424575224847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8582610246575952     
 Born           1   1.4871052683876788E-002
 Born           2   8.0029424573133259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6705295838864616     
 Born           1   1.4871052683862280E-002
 Born           2   8.0029424577809273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9299672446233824     
 Born           1   1.6238370177316129E-002
 Born           2   9.2901055695935979E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.73610982451976     
 Born           1   1.0087408747689612E-002
 Born           2   1.2046160308805438E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.45566784355321     
 Born           1   1.6238370177310862E-002
 Born           2   9.2901055695462372E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9282937964574363     
 Born           1   1.4871052683863246E-002
 Born           2   8.0029424579200860E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6705295838866070     
 Born           1   1.4871052683871025E-002
 Born           2   8.0029424577916704E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8582610246573346     
 Born           1   1.4871052683863309E-002
 Born           2   8.0029424577075350E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9299672446233660     
 Born           1   1.6238370177317565E-002
 Born           2   9.2901055694571673E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3421691216774558     
 Born           1   1.4871052683869412E-002
 Born           2   8.0029424580975605E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8582610246570974     
 Born           1   1.4871052683871568E-002
 Born           2   8.0029424578612884E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3402565957666126     
 Born           1   1.6238370177317270E-002
 Born           2   9.2901055694206256E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9282937964574460     
 Born           1   1.4871052683860126E-002
 Born           2   8.0029424575224847E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8582610246575952     
 Born           1   1.4871052683876788E-002
 Born           2   8.0029424573133259E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6705295838864616     
 Born           1   1.4871052683862280E-002
 Born           2   8.0029424577809273E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9299672446233824     
 Born           1   1.6238370177316129E-002
 Born           2   9.2901055695935979E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   221.76181702426524     
 Born           1   9.9743125995555119E-003
 Born           2   1.1776111106854910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   251.61021108520012     
 Born           1   1.6431929561976817E-002
 Born           2   9.9402705225589658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0208834568832974     
 Born           1   1.4899925988843068E-002
 Born           2   8.5512660353249706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7507436524752285     
 Born           1   1.4899925988855206E-002
 Born           2   8.5512660357495970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0435689130657826     
 Born           1   1.4899925988842584E-002
 Born           2   8.5512660352785031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0226854690576741     
 Born           1   1.6431929561978864E-002
 Born           2   9.9402705221361784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5027239094555926     
 Born           1   1.4899925988854180E-002
 Born           2   8.5512660356831693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0435689130655312     
 Born           1   1.4899925988855509E-002
 Born           2   8.5512660354668507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5006394161555749     
 Born           1   1.6431929561978992E-002
 Born           2   9.9402705223066096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0208834568833085     
 Born           1   1.4899925988840964E-002
 Born           2   8.5512660355937118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0435689130660784     
 Born           1   1.4899925988858925E-002
 Born           2   8.5512660350670294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7507436524750728     
 Born           1   1.4899925988841841E-002
 Born           2   8.5512660352906190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0226854690576914     
 Born           1   1.6431929561976491E-002
 Born           2   9.9402705220676013E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.95502954079535     
 Born           1   9.9743125995555119E-003
 Born           2   1.1776111106854910E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   251.61021108520012     
 Born           1   1.6431929561976817E-002
 Born           2   9.9402705225589658E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0208834568832974     
 Born           1   1.4899925988843068E-002
 Born           2   8.5512660353249706E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7507436524752285     
 Born           1   1.4899925988855206E-002
 Born           2   8.5512660357495970E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0435689130657826     
 Born           1   1.4899925988842584E-002
 Born           2   8.5512660352785031E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0226854690576741     
 Born           1   1.6431929561978864E-002
 Born           2   9.9402705221361784E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5027239094555926     
 Born           1   1.4899925988854180E-002
 Born           2   8.5512660356831693E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0435689130655312     
 Born           1   1.4899925988855509E-002
 Born           2   8.5512660354668507E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5006394161555749     
 Born           1   1.6431929561978992E-002
 Born           2   9.9402705223066096E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0208834568833085     
 Born           1   1.4899925988840964E-002
 Born           2   8.5512660355937118E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0435689130660784     
 Born           1   1.4899925988858925E-002
 Born           2   8.5512660350670294E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7507436524750728     
 Born           1   1.4899925988841841E-002
 Born           2   8.5512660352906190E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0226854690576914     
 Born           1   1.6431929561976491E-002
 Born           2   9.9402705220676013E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   247.64687985284965     
 Born           1   9.8774169888449660E-003
 Born           2   1.1542839143228566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   277.27254325915385     
 Born           1   1.6644702681322007E-002
 Born           2   1.0596151922845216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1163885159053692     
 Born           1   1.4938354303042380E-002
 Born           2   9.1051832991213461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8334833768162391     
 Born           1   1.4938354303057297E-002
 Born           2   9.1051832990743337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2347090024820151     
 Born           1   1.4938354303041643E-002
 Born           2   9.1051832992007585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1183204955330313     
 Born           1   1.6644702681324453E-002
 Born           2   1.0596151923612111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6683298502980755     
 Born           1   1.4938354303057630E-002
 Born           2   9.1051832990510993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2347090024817486     
 Born           1   1.4938354303054771E-002
 Born           2   9.1051832993691771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6660723765425232     
 Born           1   1.6644702681326444E-002
 Born           2   1.0596151923309892E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1163885159053808     
 Born           1   1.4938354303038762E-002
 Born           2   9.1051832997888054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2347090024823419     
 Born           1   1.4938354303056725E-002
 Born           2   9.1051832999800749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8334833768160714     
 Born           1   1.4938354303042798E-002
 Born           2   9.1051832989999521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1183204955330495     
 Born           1   1.6644702681324116E-002
 Born           2   1.0596151923616140E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.89812752159196     
 Born           1   9.8774169888449660E-003
 Born           2   1.1542839143228566E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   277.27254325915385     
 Born           1   1.6644702681322007E-002
 Born           2   1.0596151922845216E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1163885159053692     
 Born           1   1.4938354303042380E-002
 Born           2   9.1051832991213461E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8334833768162391     
 Born           1   1.4938354303057297E-002
 Born           2   9.1051832990743337E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2347090024820151     
 Born           1   1.4938354303041643E-002
 Born           2   9.1051832992007585E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1183204955330313     
 Born           1   1.6644702681324453E-002
 Born           2   1.0596151923612111E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6683298502980755     
 Born           1   1.4938354303057630E-002
 Born           2   9.1051832990510993E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2347090024817486     
 Born           1   1.4938354303054771E-002
 Born           2   9.1051832993691771E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6660723765425232     
 Born           1   1.6644702681326444E-002
 Born           2   1.0596151923309892E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1163885159053808     
 Born           1   1.4938354303038762E-002
 Born           2   9.1051832997888054E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2347090024823419     
 Born           1   1.4938354303056725E-002
 Born           2   9.1051832999800749E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8334833768160714     
 Born           1   1.4938354303042798E-002
 Born           2   9.1051832989999521E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1183204955330495     
 Born           1   1.6644702681324116E-002
 Born           2   1.0596151923616140E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   274.12027021220035     
 Born           1   9.8001544923802947E-003
 Born           2   1.1356129010951393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   301.62532285615089     
 Born           1   1.6857414305894370E-002
 Born           2   1.1202611874401973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2063786317610536     
 Born           1   1.4983122425239113E-002
 Born           2   9.6179453748549098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9114452362876726     
 Born           1   1.4983122425253662E-002
 Born           2   9.6179453750886394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4148095138509511     
 Born           1   1.4983122425238566E-002
 Born           2   9.6179453750846306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2084308872149534     
 Born           1   1.6857414305898689E-002
 Born           2   1.1202611874456614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8243693089106139     
 Born           1   1.4983122425252895E-002
 Born           2   9.6179453750781782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4148095138506758     
 Born           1   1.4983122425257182E-002
 Born           2   9.6179453751898470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8219524839139174     
 Born           1   1.6857414305896015E-002
 Born           2   1.1202611874545864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2063786317610705     
 Born           1   1.4983122425240272E-002
 Born           2   9.6179453748991128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4148095138513330     
 Born           1   1.4983122425261111E-002
 Born           2   9.6179453746865454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9114452362875129     
 Born           1   1.4983122425240039E-002
 Born           2   9.6179453749641391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2084308872149738     
 Born           1   1.6857414305898440E-002
 Born           2   1.1202611874623335E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   378.15680563151835     
 Born           1   9.8001544923802947E-003
 Born           2   1.1356129010951393E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   301.62532285615089     
 Born           1   1.6857414305894370E-002
 Born           2   1.1202611874401973E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2063786317610536     
 Born           1   1.4983122425239113E-002
 Born           2   9.6179453748549098E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9114452362876726     
 Born           1   1.4983122425253662E-002
 Born           2   9.6179453750886394E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4148095138509511     
 Born           1   1.4983122425238566E-002
 Born           2   9.6179453750846306E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2084308872149534     
 Born           1   1.6857414305898689E-002
 Born           2   1.1202611874456614E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8243693089106139     
 Born           1   1.4983122425252895E-002
 Born           2   9.6179453750781782E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4148095138506758     
 Born           1   1.4983122425257182E-002
 Born           2   9.6179453751898470E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8219524839139174     
 Born           1   1.6857414305896015E-002
 Born           2   1.1202611874545864E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2063786317610705     
 Born           1   1.4983122425240272E-002
 Born           2   9.6179453748991128E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4148095138513330     
 Born           1   1.4983122425261111E-002
 Born           2   9.6179453746865454E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9114452362875129     
 Born           1   1.4983122425240039E-002
 Born           2   9.6179453749641391E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2084308872149738     
 Born           1   1.6857414305898440E-002
 Born           2   1.1202611874623335E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   299.36612280077196     
 Born           1   9.7454307922319044E-003
 Born           2   1.1224587041099015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   322.09729612062756     
 Born           1   1.7038302922410219E-002
 Born           2   1.1683250668654402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2787992353078472     
 Born           1   1.5339046902733584E-002
 Born           2   1.0024678135290505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9741859191647262     
 Born           1   1.5339046902882861E-002
 Born           2   1.0024678135230611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5597460369360672     
 Born           1   1.5339046902733373E-002
 Born           2   1.0024678135598264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2809468036317035     
 Born           1   1.7038302922411600E-002
 Born           2   1.1683250669002380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9499414700957192     
 Born           1   1.5339046902882247E-002
 Born           2   1.0024678135232751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5597460369357794     
 Born           1   1.5339046902885560E-002
 Born           2   1.0024678135172304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9473988667433249     
 Born           1   1.7038302922411899E-002
 Born           2   1.1683250669198580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2787992353078619     
 Born           1   1.5339046902739793E-002
 Born           2   1.0024678135756200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5597460369364597     
 Born           1   1.5339046902879993E-002
 Born           2   1.0024678135050967E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9741859191645517     
 Born           1   1.5339046902732119E-002
 Born           2   1.0024678134935561E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2809468036317257     
 Born           1   1.7038302922414317E-002
 Born           2   1.1683250669357099E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.98776987667173     
 Born           1   9.7454307922319044E-003
 Born           2   1.1224587041099015E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   322.09729612062756     
 Born           1   1.7038302922410219E-002
 Born           2   1.1683250668654402E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2787992353078472     
 Born           1   1.5339046902733584E-002
 Born           2   1.0024678135290505E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9741859191647262     
 Born           1   1.5339046902882861E-002
 Born           2   1.0024678135230611E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5597460369360672     
 Born           1   1.5339046902733373E-002
 Born           2   1.0024678135598264E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2809468036317035     
 Born           1   1.7038302922411600E-002
 Born           2   1.1683250669002380E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9499414700957192     
 Born           1   1.5339046902882247E-002
 Born           2   1.0024678135232751E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5597460369357794     
 Born           1   1.5339046902885560E-002
 Born           2   1.0024678135172304E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9473988667433249     
 Born           1   1.7038302922411899E-002
 Born           2   1.1683250669198580E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2787992353078619     
 Born           1   1.5339046902739793E-002
 Born           2   1.0024678135756200E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5597460369364597     
 Born           1   1.5339046902879993E-002
 Born           2   1.0024678135050967E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9741859191645517     
 Born           1   1.5339046902732119E-002
 Born           2   1.0024678134935561E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2809468036317257     
 Born           1   1.7038302922414317E-002
 Born           2   1.1683250669357099E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   320.80213773297578     
 Born           1   9.7153328913905466E-003
 Born           2   1.1154625039297365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   335.82744028620806     
 Born           1   1.7148743317360379E-002
 Born           2   1.1955873100593568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3204219653145768     
 Born           1   1.5631005851822838E-002
 Born           2   1.0255520597082645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0102452238291497     
 Born           1   1.5631005851974036E-002
 Born           2   1.0255520596674936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6430455110625699     
 Born           1   1.5631005851820604E-002
 Born           2   1.0255520596452327E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3226235459805844     
 Born           1   1.7148743317382746E-002
 Born           2   1.1955873099312331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0221110420170572     
 Born           1   1.5631005851974456E-002
 Born           2   1.0255520597208173E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6430455110622750     
 Born           1   1.5631005851972718E-002
 Born           2   1.0255520597321847E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0194974143300506     
 Born           1   1.7148743317380487E-002
 Born           2   1.1955873099048902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3204219653145932     
 Born           1   1.5631005851816909E-002
 Born           2   1.0255520597452286E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6430455110629376     
 Born           1   1.5631005851976080E-002
 Born           2   1.0255520597245351E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0102452238289392     
 Born           1   1.5631005851820912E-002
 Born           2   1.0255520596905279E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3226235459806053     
 Born           1   1.7148743317379200E-002
 Born           2   1.1955873099300233E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.53578469503685     
 Born           1   9.7153328913905466E-003
 Born           2   1.1154625039297365E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   335.82744028620806     
 Born           1   1.7148743317360379E-002
 Born           2   1.1955873100593568E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3204219653145768     
 Born           1   1.5631005851822838E-002
 Born           2   1.0255520597082645E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0102452238291497     
 Born           1   1.5631005851974036E-002
 Born           2   1.0255520596674936E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6430455110625699     
 Born           1   1.5631005851820604E-002
 Born           2   1.0255520596452327E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3226235459805844     
 Born           1   1.7148743317382746E-002
 Born           2   1.1955873099312331E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0221110420170572     
 Born           1   1.5631005851974456E-002
 Born           2   1.0255520597208173E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6430455110622750     
 Born           1   1.5631005851972718E-002
 Born           2   1.0255520597321847E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0194974143300506     
 Born           1   1.7148743317380487E-002
 Born           2   1.1955873099048902E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3204219653145932     
 Born           1   1.5631005851816909E-002
 Born           2   1.0255520597452286E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6430455110629376     
 Born           1   1.5631005851976080E-002
 Born           2   1.0255520597245351E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0102452238289392     
 Born           1   1.5631005851820912E-002
 Born           2   1.0255520596905279E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3226235459806053     
 Born           1   1.7148743317379200E-002
 Born           2   1.1955873099300233E-004
 end RHOVAL
10.11.2023 12:22:48:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:48:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.89101324
          p =  0.91725808
          d =  9.99323671
          ns   9.99323671
          -------------------
          TOT 11.79740459
   ==========================
      2   s =  0.70817202
          p =  0.68961173
          d =  9.56615592
          ns   9.56615592
          -------------------
          TOT 10.95881376
   ==========================
      3   s =  0.70817763
          p =  0.68961387
          d =  9.56615741
          ns   9.56615741
          -------------------
          TOT 10.95882281
   ==========================
      4   s =  0.70817763
          p =  0.68961387
          d =  9.56615741
          ns   9.56615741
          -------------------
          TOT 10.95882281
   ==========================
      5   s =  0.70817763
          p =  0.68961387
          d =  9.56615741
          ns   9.56615741
          -------------------
          TOT 10.95882281
   ==========================
      6   s =  0.70817202
          p =  0.68961173
          d =  9.56615592
          ns   9.56615592
          -------------------
          TOT 10.95881376
   ==========================
      7   s =  0.70817763
          p =  0.68961387
          d =  9.56615741
          ns   9.56615741
          -------------------
          TOT 10.95882281
   ==========================
      8   s =  0.70817763
          p =  0.68961387
          d =  9.56615741
          ns   9.56615741
          -------------------
          TOT 10.95882281
   ==========================
      9   s =  0.70817202
          p =  0.68961173
          d =  9.56615592
          ns   9.56615592
          -------------------
          TOT 10.95881376
   ==========================
     10   s =  0.70817763
          p =  0.68961387
          d =  9.56615741
          ns   9.56615741
          -------------------
          TOT 10.95882281
   ==========================
     11   s =  0.70817763
          p =  0.68961387
          d =  9.56615741
          ns   9.56615741
          -------------------
          TOT 10.95882281
   ==========================
     12   s =  0.70817763
          p =  0.68961387
          d =  9.56615741
          ns   9.56615741
          -------------------
          TOT 10.95882281
   ==========================
     13   s =  0.70817202
          p =  0.68961173
          d =  9.56615592
          ns   9.56615592
          -------------------
          TOT 10.95881376

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

10.11.2023 12:22:48:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:48:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:48:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:48:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.797405
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.202595

  Atom    2 charge in wigner seitz cell =   28.958814
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041186

  Atom    3 charge in wigner seitz cell =   28.958823
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041177

  Atom    4 charge in wigner seitz cell =   28.958823
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041177

  Atom    5 charge in wigner seitz cell =   28.958823
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041177

  Atom    6 charge in wigner seitz cell =   28.958814
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041186

  Atom    7 charge in wigner seitz cell =   28.958823
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041177

  Atom    8 charge in wigner seitz cell =   28.958823
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041177

  Atom    9 charge in wigner seitz cell =   28.958814
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041186

  Atom   10 charge in wigner seitz cell =   28.958823
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041177

  Atom   11 charge in wigner seitz cell =   28.958823
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041177

  Atom   12 charge in wigner seitz cell =   28.958823
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041177

  Atom   13 charge in wigner seitz cell =   28.958814
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.041186

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:22:48:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:48:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:48:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:48:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:22:48:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:48:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:48:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:48:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:49:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:49:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:49:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:49:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:49:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:49:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  5.4084D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.4599D-02
      rms-error for atom  2 :v+ + v- =  4.7026D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  7.9143D-02
      rms-error for atom  3 :v+ + v- =  4.7025D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  7.9143D-02
      rms-error for atom  4 :v+ + v- =  4.7025D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  7.9143D-02
      rms-error for atom  5 :v+ + v- =  4.7025D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  7.9143D-02
      rms-error for atom  6 :v+ + v- =  4.7026D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  7.9143D-02
      rms-error for atom  7 :v+ + v- =  4.7025D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  7.9143D-02
      rms-error for atom  8 :v+ + v- =  4.7025D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  7.9143D-02
      rms-error for atom  9 :v+ + v- =  4.7026D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  7.9143D-02
      rms-error for atom 10 :v+ + v- =  4.7025D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  7.9143D-02
      rms-error for atom 11 :v+ + v- =  4.7025D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  7.9143D-02
      rms-error for atom 12 :v+ + v- =  4.7025D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  7.9143D-02
      rms-error for atom 13 :v+ + v- =  4.7026D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  7.9143D-02
      ITERATION   1 average rms-error : v+ + v- =  9.2729D-02
10.11.2023 12:22:49:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:49:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.8607160305066506E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   8.0590267642355458E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.4387141166637922E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   4.3930319494082683E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.5812385293423005E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   2.6759825112302343E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.5531509521262227E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   4.2681838935549906E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.8036953968805937E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.7440767569194508E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.4433548992624934E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.0340502937183298E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.2460687565811536E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   2.1419521760857466E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.3606771802962793E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.0916972970840082E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   6.6861347967573594E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   5.6099187138227046E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.3937767463459392E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.0887971954549059E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.8390900646800050E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.4808201818183043E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.0673719727541317E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.3128562830929470E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   4.4135062455436523E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.8629408719656142E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   9.2622493047760112E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   6.2329809132102188E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   7.8679236112667557E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.1600496487132911E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   7.8679236112688688E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.3617559242669298E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   9.2622493047703062E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   8.7219068907986973E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.7184363132776754E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.3051500827405443E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   4.7620641850186187E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   2.3208497853808364E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   8.7971240281009352E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   8.2925881355228890E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.3994581582677255E-015
 cutting pot. ispin           1 iatom           3 ilm           5 rms   8.0440054981002956E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   4.8648519130781573E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   6.3431685880940164E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   1.4638134762537071E-016
 cutting pot. ispin           1 iatom           3 ilm          11 rms   4.4432814436646285E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.5552734089854565E-016
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.9326044762280097E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.3020172873369958E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   9.2062977445640359E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.9626095079541376E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   5.1768761667708514E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.6335443293483318E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.8962367039684658E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1685376856472143E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.9729025142196020E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.0915753311711237E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.2591629191652554E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   8.6906430038543909E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   6.3431685880883926E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.2910622436056357E-016
 cutting pot. ispin           1 iatom           4 ilm          10 rms   9.2062977445640185E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   7.7971016406238225E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.9326044762287025E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.3133746851698991E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.3020172873315141E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.2101855090481565E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   4.8256177532475833E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.0915753311772668E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.7561597545263078E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1685376856893827E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.8004061448519188E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.9729025142190296E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.1930238395738401E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.3557302537371552E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   4.6976865165075237E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.8976246095952746E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   6.3431685880912538E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.1817603874002515E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.9170695568143067E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.6980219509021987E-016
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.9326044762278362E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.3020172873367605E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   9.2062977445635566E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.5590810525003385E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.4472117160699315E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   6.5675653364568424E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.0042081847705914E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1685376856472186E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.9729025142192199E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.0915753311711052E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.0094430587488608E-015
 cutting pot. ispin           1 iatom           6 ilm           6 rms   6.1886081635807164E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   5.0596610580722354E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.7973204941319619E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   9.2622493047748761E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.9554973434326806E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   7.8679236112656509E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.2374436373747005E-016
 cutting pot. ispin           1 iatom           6 ilm          14 rms   7.8679236112685750E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.7115051803754391E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   9.2622493047707323E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   8.6571424780034197E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.1272546172149997E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.3051500827405009E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.5539684821351352E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.4385158947846093E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.6891949572212051E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   6.1447272857600783E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.1149183966056602E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.6078685220003507E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   6.3431685880883340E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.9823076749457695E-016
 cutting pot. ispin           1 iatom           7 ilm          10 rms   9.2062977445642299E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.4118900175287652E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.9326044762288912E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.2886520258500342E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.3020172873312593E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.2341421573913718E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.1890939339868106E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.0915753311772223E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   5.5376394105012348E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1685376856894190E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   2.0236851321185230E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.9729025142190957E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.4148303072064697E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   6.3440003888699685E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.1195993717339653E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   6.3431685880919965E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.8940557175151295E-017
 cutting pot. ispin           1 iatom           8 ilm          10 rms   9.2062977445630221E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.2852687362098291E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.9326044762282135E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   5.5185197401206516E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.3020172873299149E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   6.2472730549471692E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.8421018201024550E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.0915753311771871E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.4849909725225502E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1685376856893111E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   9.6671827091205199E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.9729025142181048E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.5698213142627805E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.7655051921373667E-017
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.3054044439734379E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   7.6395287101410899E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.0651409294081821E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   9.2622493047759451E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.9581197938988057E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   7.8679236112667839E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.5444441911347336E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   7.8679236112678226E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   6.0024933825717129E-018
 cutting pot. ispin           1 iatom           9 ilm          16 rms   9.2622493047695570E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   8.6910598510911156E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.0256040203371376E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.3051500827405118E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.2531776431895119E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   5.0980259727119737E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.1336588799635129E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.0765757769470867E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.3588217664040804E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   7.4839026342410287E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.9139658072076885E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   6.3431685880957229E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   6.8778818365696693E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.6337529222642669E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.9746518505816962E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.9326044762278471E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.3020172873352264E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   9.2062977445629517E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.3222666349599016E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.6030853272571981E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.2579227421318483E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.5476613970657092E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1685376856472288E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.9729025142185769E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.0915753311711784E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1684361169304450E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.6321607064473169E-016
 cutting pot. ispin           1 iatom          11 ilm           7 rms   6.3431685880907735E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.9037855357613856E-017
 cutting pot. ispin           1 iatom          11 ilm          10 rms   9.2062977445626166E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.8169207764896711E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.9326044762281713E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.2479270432572166E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.3020172873297533E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.5345834184877462E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.7961124224258026E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.0915753311771101E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.2495636707664093E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1685376856893358E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   4.7545144813057093E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.9729025142181134E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.1309656810531354E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.1616049509131381E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.5004210366367532E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   4.0415817324817399E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   6.3431685880932444E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.7413260468702607E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.3358437759642453E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.3574622149295780E-016
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.9326044762276671E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.3020172873350692E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   9.2062977445631804E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.7472270082223390E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.7687765239993861E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   6.6261549245115687E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.4360530197230880E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1685376856472394E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.9729025142186165E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.0915753311711080E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.5139930459982375E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.3601616851040030E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.8897313950164655E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.7742100587954553E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   9.2622493047752718E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.7420272780414059E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   7.8679236112663448E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.9056511115071309E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   7.8679236112682487E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.8239341623324708E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   9.2622493047704244E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   8.6254533474662136E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.4936405855272798E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.3051500827404202E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   9.1583344644515126E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.2525776860550110E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.3562491658570848E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   6.1875429911795703E-017
10.11.2023 12:22:49:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:49:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:49:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:49:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1585.52940029 p =  -473.72638910

       valence  contribution :  s =    -0.41243966 p =    -0.26467823
                                d =    -5.67931041
                                ns      0.00168455
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2065.61053313
                                   band energy per atom :   -6.3547437340

     coulomb  contribution :   0   1548.76426490  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00018039
     --------------------------------------------------------------------
     tot. coulomb contribution :   1548.76444530

     ex.-cor. contribution :   0   -138.17482319  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00216420
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.17265899

     eff. pot. contribution     :  -2936.62384253
     total double counting contribution                 :  -1526.03205622

   Total contribution of atom  1 = -3591.64258935
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95733765 p =  -430.26329389

       valence  contribution :  s =    -0.27681082 p =    -0.19103374
                                d =    -1.90438769
                                ns      0.00188311
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59098068
                                   band energy per atom :   -2.3703491411

     coulomb  contribution :   0   1426.72404120  1     -0.00035611
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72389906

     ex.-cor. contribution :   0   -130.28942354  1     -0.00004739
                               2     -0.00000588  3      0.00000039
                               4      0.00250093
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697549

     eff. pot. contribution     :  -2703.31957630
     total double counting contribution                 :  -1406.88265273

   Total contribution of atom  2 = -3309.47363341
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95732726 p =  -430.26327558

       valence  contribution :  s =    -0.27681403 p =    -0.19103237
                                d =    -1.90438285
                                ns      0.00188317
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59094892
                                   band energy per atom :   -2.3703460779

     coulomb  contribution :   0   1426.72415154  1     -0.00035619
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72400932

     ex.-cor. contribution :   0   -130.28942593  1     -0.00004741
                               2     -0.00000588  3      0.00000039
                               4      0.00250102
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697781

     eff. pot. contribution     :  -2703.31972445
     total double counting contribution                 :  -1406.88269293

   Total contribution of atom  3 = -3309.47364185
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95732726 p =  -430.26327558

       valence  contribution :  s =    -0.27681403 p =    -0.19103237
                                d =    -1.90438285
                                ns      0.00188317
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59094892
                                   band energy per atom :   -2.3703460779

     coulomb  contribution :   0   1426.72415154  1     -0.00035619
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72400933

     ex.-cor. contribution :   0   -130.28942593  1     -0.00004741
                               2     -0.00000588  3      0.00000039
                               4      0.00250102
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697781

     eff. pot. contribution     :  -2703.31972445
     total double counting contribution                 :  -1406.88269293

   Total contribution of atom  4 = -3309.47364185
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95732726 p =  -430.26327558

       valence  contribution :  s =    -0.27681403 p =    -0.19103237
                                d =    -1.90438285
                                ns      0.00188317
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59094892
                                   band energy per atom :   -2.3703460779

     coulomb  contribution :   0   1426.72415154  1     -0.00035619
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72400932

     ex.-cor. contribution :   0   -130.28942593  1     -0.00004741
                               2     -0.00000588  3      0.00000039
                               4      0.00250102
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697781

     eff. pot. contribution     :  -2703.31972445
     total double counting contribution                 :  -1406.88269293

   Total contribution of atom  5 = -3309.47364185
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95733765 p =  -430.26329389

       valence  contribution :  s =    -0.27681082 p =    -0.19103374
                                d =    -1.90438769
                                ns      0.00188311
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59098068
                                   band energy per atom :   -2.3703491411

     coulomb  contribution :   0   1426.72404120  1     -0.00035611
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72389906

     ex.-cor. contribution :   0   -130.28942354  1     -0.00004739
                               2     -0.00000588  3      0.00000039
                               4      0.00250093
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697549

     eff. pot. contribution     :  -2703.31957630
     total double counting contribution                 :  -1406.88265273

   Total contribution of atom  6 = -3309.47363341
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95732726 p =  -430.26327558

       valence  contribution :  s =    -0.27681403 p =    -0.19103237
                                d =    -1.90438285
                                ns      0.00188317
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59094892
                                   band energy per atom :   -2.3703460779

     coulomb  contribution :   0   1426.72415154  1     -0.00035619
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72400933

     ex.-cor. contribution :   0   -130.28942593  1     -0.00004741
                               2     -0.00000588  3      0.00000039
                               4      0.00250102
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697781

     eff. pot. contribution     :  -2703.31972445
     total double counting contribution                 :  -1406.88269293

   Total contribution of atom  7 = -3309.47364185
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95732726 p =  -430.26327558

       valence  contribution :  s =    -0.27681403 p =    -0.19103237
                                d =    -1.90438285
                                ns      0.00188317
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59094892
                                   band energy per atom :   -2.3703460779

     coulomb  contribution :   0   1426.72415154  1     -0.00035619
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72400933

     ex.-cor. contribution :   0   -130.28942593  1     -0.00004741
                               2     -0.00000588  3      0.00000039
                               4      0.00250102
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697781

     eff. pot. contribution     :  -2703.31972445
     total double counting contribution                 :  -1406.88269293

   Total contribution of atom  8 = -3309.47364185
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95733765 p =  -430.26329389

       valence  contribution :  s =    -0.27681082 p =    -0.19103374
                                d =    -1.90438769
                                ns      0.00188311
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59098068
                                   band energy per atom :   -2.3703491411

     coulomb  contribution :   0   1426.72404120  1     -0.00035611
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72389906

     ex.-cor. contribution :   0   -130.28942354  1     -0.00004739
                               2     -0.00000588  3      0.00000039
                               4      0.00250093
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697549

     eff. pot. contribution     :  -2703.31957630
     total double counting contribution                 :  -1406.88265273

   Total contribution of atom  9 = -3309.47363341
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95732726 p =  -430.26327558

       valence  contribution :  s =    -0.27681403 p =    -0.19103237
                                d =    -1.90438285
                                ns      0.00188317
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59094892
                                   band energy per atom :   -2.3703460779

     coulomb  contribution :   0   1426.72415154  1     -0.00035619
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72400932

     ex.-cor. contribution :   0   -130.28942593  1     -0.00004741
                               2     -0.00000588  3      0.00000039
                               4      0.00250102
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697781

     eff. pot. contribution     :  -2703.31972445
     total double counting contribution                 :  -1406.88269293

   Total contribution of atom 10 = -3309.47364185
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95732726 p =  -430.26327558

       valence  contribution :  s =    -0.27681403 p =    -0.19103237
                                d =    -1.90438285
                                ns      0.00188317
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59094892
                                   band energy per atom :   -2.3703460779

     coulomb  contribution :   0   1426.72415154  1     -0.00035619
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72400932

     ex.-cor. contribution :   0   -130.28942593  1     -0.00004741
                               2     -0.00000588  3      0.00000039
                               4      0.00250102
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697781

     eff. pot. contribution     :  -2703.31972445
     total double counting contribution                 :  -1406.88269293

   Total contribution of atom 11 = -3309.47364185
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95732726 p =  -430.26327558

       valence  contribution :  s =    -0.27681403 p =    -0.19103237
                                d =    -1.90438285
                                ns      0.00188317
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59094892
                                   band energy per atom :   -2.3703460779

     coulomb  contribution :   0   1426.72415154  1     -0.00035619
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72400932

     ex.-cor. contribution :   0   -130.28942593  1     -0.00004741
                               2     -0.00000588  3      0.00000039
                               4      0.00250102
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697781

     eff. pot. contribution     :  -2703.31972445
     total double counting contribution                 :  -1406.88269293

   Total contribution of atom 12 = -3309.47364185
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.95733765 p =  -430.26329389

       valence  contribution :  s =    -0.27681082 p =    -0.19103374
                                d =    -1.90438769
                                ns      0.00188311
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.59098068
                                   band energy per atom :   -2.3703491411

     coulomb  contribution :   0   1426.72404120  1     -0.00035611
                               2      0.00000651  3      0.00000922
                               4      0.00019824
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.72389906

     ex.-cor. contribution :   0   -130.28942354  1     -0.00004739
                               2     -0.00000588  3      0.00000039
                               4      0.00250093
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.28697549

     eff. pot. contribution     :  -2703.31957630
     total double counting contribution                 :  -1406.88265273

   Total contribution of atom 13 = -3309.47363341
                                   sum of band energies :  -34.7989089222
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.32625777
                                eV  :  -589203.60799796
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:22:49:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:22:49:  >>>>>>>>>>>>>>>>>>>>>  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   1202.5914607521138     
 Born           1   3.0050566834595900E-002
 Born           2   4.9592984988980708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   144.01979008764241     
 Born           1   3.9052719697731331E-002
 Born           2   1.1919188267559243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9801370157931584     
 Born           1   3.7860110469884294E-002
 Born           2   1.0844263943380876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9803042623046276     
 Born           1   3.7860110469906463E-002
 Born           2   1.0844263943854556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9586411394169740     
 Born           1   3.7860110469885806E-002
 Born           2   1.0844263942933087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9798163711183521     
 Born           1   3.9052719697737312E-002
 Born           2   1.1919188267574042E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9584179576906715     
 Born           1   3.7860110469903049E-002
 Born           2   1.0844263943155109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9588750590883865     
 Born           1   3.7860110469901391E-002
 Born           2   1.0844263944787154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9583871679024707     
 Born           1   3.9052719697728104E-002
 Born           2   1.1919188268576933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9801370157932450     
 Born           1   3.7860110469879624E-002
 Born           2   1.0844263945538413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9586411394169554     
 Born           1   3.7860110469903764E-002
 Born           2   1.0844263943601061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9803042623044620     
 Born           1   3.7860110469893772E-002
 Born           2   1.0844263942233622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9798163711183623     
 Born           1   3.9052719697734058E-002
 Born           2   1.1919188267762765E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1253.0742445235408     
 Born           1   3.0050566834595900E-002
 Born           2   4.9592984988980708E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   144.01979008764241     
 Born           1   3.9052719697731331E-002
 Born           2   1.1919188267559243E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9801370157931584     
 Born           1   3.7860110469884294E-002
 Born           2   1.0844263943380876E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9803042623046276     
 Born           1   3.7860110469906463E-002
 Born           2   1.0844263943854556E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9586411394169740     
 Born           1   3.7860110469885806E-002
 Born           2   1.0844263942933087E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9798163711183521     
 Born           1   3.9052719697737312E-002
 Born           2   1.1919188267574042E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9584179576906715     
 Born           1   3.7860110469903049E-002
 Born           2   1.0844263943155109E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9588750590883865     
 Born           1   3.7860110469901391E-002
 Born           2   1.0844263944787154E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9583871679024707     
 Born           1   3.9052719697728104E-002
 Born           2   1.1919188268576933E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9801370157932450     
 Born           1   3.7860110469879624E-002
 Born           2   1.0844263945538413E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9586411394169554     
 Born           1   3.7860110469903764E-002
 Born           2   1.0844263943601061E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9803042623044620     
 Born           1   3.7860110469893772E-002
 Born           2   1.0844263942233622E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9798163711183623     
 Born           1   3.9052719697734058E-002
 Born           2   1.1919188267762765E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   121.33395650793616     
 Born           1   2.9262608878648330E-002
 Born           2   4.7897719569203761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   135.57630066509077     
 Born           1   3.8747829759029601E-002
 Born           2   1.1790842089237530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9709045427653598     
 Born           1   3.7569638969556583E-002
 Born           2   1.0727677026642725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9710714014491124     
 Born           1   3.7569638969597682E-002
 Born           2   1.0727677021813335E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9401810210439816     
 Born           1   3.7569638969553031E-002
 Born           2   1.0727677026847988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9705846726973379     
 Born           1   3.8747829759062317E-002
 Born           2   1.1790842087413473E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9399584321560646     
 Born           1   3.7569638969592062E-002
 Born           2   1.0727677021932645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9404144656645288     
 Born           1   3.7569638969592770E-002
 Born           2   1.0727677022307321E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9399277369229679     
 Born           1   3.8747829759041737E-002
 Born           2   1.1790842088406897E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9709045427654455     
 Born           1   3.7569638969591028E-002
 Born           2   1.0727677021463360E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9401810210439558     
 Born           1   3.7569638969579641E-002
 Born           2   1.0727677024025280E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9710714014489485     
 Born           1   3.7569638969555577E-002
 Born           2   1.0727677024433585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9705846726973446     
 Born           1   3.8747829759053172E-002
 Born           2   1.1790842087670157E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1227.5848169379851     
 Born           1   2.9262608878648330E-002
 Born           2   4.7897719569203761E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   135.57630066509077     
 Born           1   3.8747829759029601E-002
 Born           2   1.1790842089237530E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9709045427653598     
 Born           1   3.7569638969556583E-002
 Born           2   1.0727677026642725E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9710714014491124     
 Born           1   3.7569638969597682E-002
 Born           2   1.0727677021813335E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9401810210439816     
 Born           1   3.7569638969553031E-002
 Born           2   1.0727677026847988E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9705846726973379     
 Born           1   3.8747829759062317E-002
 Born           2   1.1790842087413473E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9399584321560646     
 Born           1   3.7569638969592062E-002
 Born           2   1.0727677021932645E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9404144656645288     
 Born           1   3.7569638969592770E-002
 Born           2   1.0727677022307321E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9399277369229679     
 Born           1   3.8747829759041737E-002
 Born           2   1.1790842088406897E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9709045427654455     
 Born           1   3.7569638969591028E-002
 Born           2   1.0727677021463360E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9401810210439558     
 Born           1   3.7569638969579641E-002
 Born           2   1.0727677024025280E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9710714014489485     
 Born           1   3.7569638969555577E-002
 Born           2   1.0727677024433585E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9705846726973446     
 Born           1   3.8747829759053172E-002
 Born           2   1.1790842087670157E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   92.736159329660694     
 Born           1   2.7893070935154883E-002
 Born           2   4.5010488317843427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.98438370088250     
 Born           1   3.8142390677551728E-002
 Born           2   1.1539316829912130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9524129033186459     
 Born           1   3.6994492719215552E-002
 Born           2   1.0500818165312247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9525789852541022     
 Born           1   3.6994492719225169E-002
 Born           2   1.0500818165596013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9032069260418210     
 Born           1   3.6994492719217030E-002
 Born           2   1.0500818165339069E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9520945883849228     
 Born           1   3.8142390677548363E-002
 Born           2   1.1539316831704206E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9029855081749005     
 Born           1   3.6994492719216766E-002
 Born           2   1.0500818165744028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9034393883313738     
 Born           1   3.6994492719224718E-002
 Born           2   1.0500818165420717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9029549914955632     
 Born           1   3.8142390677539412E-002
 Born           2   1.1539316832426026E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9524129033187294     
 Born           1   3.6994492719209147E-002
 Born           2   1.0500818165243677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9032069260418014     
 Born           1   3.6994492719254701E-002
 Born           2   1.0500818165985989E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9525789852539388     
 Born           1   3.6994492719214879E-002
 Born           2   1.0500818166545637E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9520945883849321     
 Born           1   3.8142390677541202E-002
 Born           2   1.1539316832277595E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1182.5985961552271     
 Born           1   2.7893070935154883E-002
 Born           2   4.5010488317843427E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.98438370088250     
 Born           1   3.8142390677551728E-002
 Born           2   1.1539316829912130E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9524129033186459     
 Born           1   3.6994492719215552E-002
 Born           2   1.0500818165312247E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9525789852541022     
 Born           1   3.6994492719225169E-002
 Born           2   1.0500818165596013E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9032069260418210     
 Born           1   3.6994492719217030E-002
 Born           2   1.0500818165339069E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9520945883849228     
 Born           1   3.8142390677548363E-002
 Born           2   1.1539316831704206E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9029855081749005     
 Born           1   3.6994492719216766E-002
 Born           2   1.0500818165744028E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9034393883313738     
 Born           1   3.6994492719224718E-002
 Born           2   1.0500818165420717E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9029549914955632     
 Born           1   3.8142390677539412E-002
 Born           2   1.1539316832426026E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9524129033187294     
 Born           1   3.6994492719209147E-002
 Born           2   1.0500818165243677E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9032069260418014     
 Born           1   3.6994492719254701E-002
 Born           2   1.0500818165985989E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9525789852539388     
 Born           1   3.6994492719214879E-002
 Born           2   1.0500818166545637E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9520945883849321     
 Born           1   3.8142390677541202E-002
 Born           2   1.1539316832277595E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   105.36273224521752     
 Born           1   2.7456834958221814E-002
 Born           2   4.4100131557988171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   115.24845419265269     
 Born           1   3.7918801580152039E-002
 Born           2   1.1450768945024545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9432017958016972     
 Born           1   3.6781586462664995E-002
 Born           2   1.0420844988108645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9433674895490762     
 Born           1   3.6781586462655169E-002
 Born           2   1.0420844988542931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8847885162181059     
 Born           1   3.6781586462659666E-002
 Born           2   1.0420844988326514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9428842283852217     
 Born           1   3.7918801580145399E-002
 Born           2   1.1450768944578306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8845676230617245     
 Born           1   3.6781586462669526E-002
 Born           2   1.0420844986787958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8850204410565832     
 Born           1   3.6781586462664932E-002
 Born           2   1.0420844987459231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8845371799352382     
 Born           1   3.7918801580142297E-002
 Born           2   1.1450768945376131E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9432017958017820     
 Born           1   3.6781586462668540E-002
 Born           2   1.0420844986950813E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8847885162180837     
 Born           1   3.6781586462674799E-002
 Born           2   1.0420844988916413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9433674895489110     
 Born           1   3.6781586462655051E-002
 Born           2   1.0420844987332196E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9428842283852292     
 Born           1   3.7918801580143616E-002
 Born           2   1.1450768944682940E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1167.8307215336429     
 Born           1   2.7456834958221814E-002
 Born           2   4.4100131557988171E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   115.24845419265269     
 Born           1   3.7918801580152039E-002
 Born           2   1.1450768945024545E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9432017958016972     
 Born           1   3.6781586462664995E-002
 Born           2   1.0420844988108645E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9433674895490762     
 Born           1   3.6781586462655169E-002
 Born           2   1.0420844988542931E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8847885162181059     
 Born           1   3.6781586462659666E-002
 Born           2   1.0420844988326514E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9428842283852217     
 Born           1   3.7918801580145399E-002
 Born           2   1.1450768944578306E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8845676230617245     
 Born           1   3.6781586462669526E-002
 Born           2   1.0420844986787958E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8850204410565832     
 Born           1   3.6781586462664932E-002
 Born           2   1.0420844987459231E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8845371799352382     
 Born           1   3.7918801580142297E-002
 Born           2   1.1450768945376131E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9432017958017820     
 Born           1   3.6781586462668540E-002
 Born           2   1.0420844986950813E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8847885162180837     
 Born           1   3.6781586462674799E-002
 Born           2   1.0420844988916413E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9433674895489110     
 Born           1   3.6781586462655051E-002
 Born           2   1.0420844987332196E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9428842283852292     
 Born           1   3.7918801580143616E-002
 Born           2   1.1450768944682940E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   116.16036641024941     
 Born           1   2.7449738463268772E-002
 Born           2   4.4136151950037180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.02260841179911     
 Born           1   3.7915350327540565E-002
 Born           2   1.1467910249030676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9317214642459559     
 Born           1   3.6775367736553564E-002
 Born           2   1.0435186403044628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9318866703155586     
 Born           1   3.6775367736583832E-002
 Born           2   1.0435186403867629E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8618302717647266     
 Born           1   3.6775367736551670E-002
 Born           2   1.0435186402847276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9314047411209545     
 Born           1   3.7915350327514218E-002
 Born           2   1.1467910249685102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8616098497878788     
 Born           1   3.6775367736580460E-002
 Born           2   1.0435186403076706E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8620613809865878     
 Born           1   3.6775367736583575E-002
 Born           2   1.0435186403891293E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8615794518344870     
 Born           1   3.7915350327521961E-002
 Born           2   1.1467910249048412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9317214642460390     
 Born           1   3.6775367736559948E-002
 Born           2   1.0435186404783436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8618302717647071     
 Born           1   3.6775367736568726E-002
 Born           2   1.0435186403303881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9318866703153952     
 Born           1   3.6775367736558394E-002
 Born           2   1.0435186402316303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9314047411209634     
 Born           1   3.7915350327516591E-002
 Born           2   1.1467910250005982E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.4752863693493     
 Born           1   2.7449738463268772E-002
 Born           2   4.4136151950037180E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.02260841179911     
 Born           1   3.7915350327540565E-002
 Born           2   1.1467910249030676E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9317214642459559     
 Born           1   3.6775367736553564E-002
 Born           2   1.0435186403044628E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9318866703155586     
 Born           1   3.6775367736583832E-002
 Born           2   1.0435186403867629E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8618302717647266     
 Born           1   3.6775367736551670E-002
 Born           2   1.0435186402847276E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9314047411209545     
 Born           1   3.7915350327514218E-002
 Born           2   1.1467910249685102E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8616098497878788     
 Born           1   3.6775367736580460E-002
 Born           2   1.0435186403076706E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8620613809865878     
 Born           1   3.6775367736583575E-002
 Born           2   1.0435186403891293E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8615794518344870     
 Born           1   3.7915350327521961E-002
 Born           2   1.1467910249048412E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9317214642460390     
 Born           1   3.6775367736559948E-002
 Born           2   1.0435186404783436E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8618302717647071     
 Born           1   3.6775367736568726E-002
 Born           2   1.0435186403303881E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9318866703153952     
 Born           1   3.6775367736558394E-002
 Born           2   1.0435186402316303E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9314047411209634     
 Born           1   3.7915350327516591E-002
 Born           2   1.1467910250005982E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   118.91440235721862     
 Born           1   2.7437417114283671E-002
 Born           2   4.4202244308629453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   120.29631832451078     
 Born           1   3.7911104363939574E-002
 Born           2   1.1499460647211214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9113098861187399     
 Born           1   3.6766066200205068E-002
 Born           2   1.0461625591285721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9114742251387447     
 Born           1   3.6766066200197345E-002
 Born           2   1.0461625591841361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8210114212778814     
 Born           1   3.6766066200201737E-002
 Born           2   1.0461625591905800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9109946642512439     
 Born           1   3.7911104363945458E-002
 Born           2   1.1499460645076004E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8207918373834362     
 Born           1   3.6766066200207753E-002
 Born           2   1.0461625591480980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8212410806805552     
 Born           1   3.6766066200193979E-002
 Born           2   1.0461625592189980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8207615198355622     
 Born           1   3.7911104363946964E-002
 Born           2   1.1499460646122503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9113098861188287     
 Born           1   3.6766066200186152E-002
 Born           2   1.0461625590379103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8210114212778628     
 Born           1   3.6766066200205269E-002
 Born           2   1.0461625592496411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9114742251385741     
 Born           1   3.6766066200196602E-002
 Born           2   1.0461625591889037E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9109946642512576     
 Born           1   3.7911104363948421E-002
 Born           2   1.1499460644713173E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1161.2762344083778     
 Born           1   2.7437417114283671E-002
 Born           2   4.4202244308629453E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   120.29631832451078     
 Born           1   3.7911104363939574E-002
 Born           2   1.1499460647211214E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9113098861187399     
 Born           1   3.6766066200205068E-002
 Born           2   1.0461625591285721E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9114742251387447     
 Born           1   3.6766066200197345E-002
 Born           2   1.0461625591841361E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8210114212778814     
 Born           1   3.6766066200201737E-002
 Born           2   1.0461625591905800E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9109946642512439     
 Born           1   3.7911104363945458E-002
 Born           2   1.1499460645076004E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8207918373834362     
 Born           1   3.6766066200207753E-002
 Born           2   1.0461625591480980E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8212410806805552     
 Born           1   3.6766066200193979E-002
 Born           2   1.0461625592189980E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8207615198355622     
 Born           1   3.7911104363946964E-002
 Born           2   1.1499460646122503E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9113098861188287     
 Born           1   3.6766066200186152E-002
 Born           2   1.0461625590379103E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8210114212778628     
 Born           1   3.6766066200205269E-002
 Born           2   1.0461625592496411E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9114742251385741     
 Born           1   3.6766066200196602E-002
 Born           2   1.0461625591889037E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9109946642512576     
 Born           1   3.7911104363948421E-002
 Born           2   1.1499460644713173E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   123.50709831317486     
 Born           1   2.7420263294330904E-002
 Born           2   4.4300010068766837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   125.21539948763964     
 Born           1   3.7909417549177891E-002
 Born           2   1.1546655097804725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8823699804212568     
 Born           1   3.6756901879925689E-002
 Born           2   1.0501268078585566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8825330901707007     
 Born           1   3.6756901879930338E-002
 Born           2   1.0501268078293940E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7631377263105552     
 Born           1   3.6756901879923344E-002
 Born           2   1.0501268078182947E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8820568873535861     
 Born           1   3.7909417549186891E-002
 Born           2   1.1546655096970222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7629193313829772     
 Born           1   3.6756901879938110E-002
 Born           2   1.0501268077295535E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7633653307982868     
 Born           1   3.6756901879930644E-002
 Born           2   1.0501268079052809E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7628891280236783     
 Born           1   3.7909417549176865E-002
 Born           2   1.1546655097535367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8823699804213470     
 Born           1   3.6756901879909709E-002
 Born           2   1.0501268078580255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7631377263105366     
 Born           1   3.6756901879929756E-002
 Born           2   1.0501268078218872E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8825330901705382     
 Born           1   3.6756901879915219E-002
 Born           2   1.0501268079117070E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8820568873535950     
 Born           1   3.7909417549187294E-002
 Born           2   1.1546655096752483E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1155.2839200862911     
 Born           1   2.7420263294330904E-002
 Born           2   4.4300010068766837E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   125.21539948763964     
 Born           1   3.7909417549177891E-002
 Born           2   1.1546655097804725E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8823699804212568     
 Born           1   3.6756901879925689E-002
 Born           2   1.0501268078585566E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8825330901707007     
 Born           1   3.6756901879930338E-002
 Born           2   1.0501268078293940E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.7631377263105552     
 Born           1   3.6756901879923344E-002
 Born           2   1.0501268078182947E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8820568873535861     
 Born           1   3.7909417549186891E-002
 Born           2   1.1546655096970222E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.7629193313829772     
 Born           1   3.6756901879938110E-002
 Born           2   1.0501268077295535E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.7633653307982868     
 Born           1   3.6756901879930644E-002
 Born           2   1.0501268079052809E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.7628891280236783     
 Born           1   3.7909417549176865E-002
 Born           2   1.1546655097535367E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8823699804213470     
 Born           1   3.6756901879909709E-002
 Born           2   1.0501268078580255E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.7631377263105366     
 Born           1   3.6756901879929756E-002
 Born           2   1.0501268078218872E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8825330901705382     
 Born           1   3.6756901879915219E-002
 Born           2   1.0501268079117070E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8820568873535950     
 Born           1   3.7909417549187294E-002
 Born           2   1.1546655096752483E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   130.22866944954944     
 Born           1   2.7397917279690803E-002
 Born           2   4.4430150565672187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   131.99972407705616     
 Born           1   3.7915115923931701E-002
 Born           2   1.1611286465504119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8454721747142351     
 Born           1   3.6752506026011413E-002
 Born           2   1.0555717866515439E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8456337172479995     
 Born           1   3.6752506026034547E-002
 Born           2   1.0555717866319948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6893499320481222     
 Born           1   3.6752506026009053E-002
 Born           2   1.0555717866660554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8451617962738873     
 Born           1   3.7915115923903800E-002
 Born           2   1.1611286467476606E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6891330541683969     
 Born           1   3.6752506026039244E-002
 Born           2   1.0555717864830965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6895749176294341     
 Born           1   3.6752506026036198E-002
 Born           2   1.0555717866152774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6891029966978346     
 Born           1   3.7915115923907262E-002
 Born           2   1.1611286467222687E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8454721747143217     
 Born           1   3.6752506026033568E-002
 Born           2   1.0555717865627690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6893499320481045     
 Born           1   3.6752506026026539E-002
 Born           2   1.0555717866833853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8456337172478441     
 Born           1   3.6752506025995536E-002
 Born           2   1.0555717867722848E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8451617962738949     
 Born           1   3.7915115923900268E-002
 Born           2   1.1611286467275186E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1147.5359533863380     
 Born           1   2.7397917279690803E-002
 Born           2   4.4430150565672187E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   131.99972407705616     
 Born           1   3.7915115923931701E-002
 Born           2   1.1611286465504119E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8454721747142351     
 Born           1   3.6752506026011413E-002
 Born           2   1.0555717866515439E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8456337172479995     
 Born           1   3.6752506026034547E-002
 Born           2   1.0555717866319948E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6893499320481222     
 Born           1   3.6752506026009053E-002
 Born           2   1.0555717866660554E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8451617962738873     
 Born           1   3.7915115923903800E-002
 Born           2   1.1611286467476606E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.6891330541683969     
 Born           1   3.6752506026039244E-002
 Born           2   1.0555717864830965E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6895749176294341     
 Born           1   3.6752506026036198E-002
 Born           2   1.0555717866152774E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.6891029966978346     
 Born           1   3.7915115923907262E-002
 Born           2   1.1611286467222687E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8454721747143217     
 Born           1   3.6752506026033568E-002
 Born           2   1.0555717865627690E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6893499320481045     
 Born           1   3.6752506026026539E-002
 Born           2   1.0555717866833853E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8456337172478441     
 Born           1   3.6752506025995536E-002
 Born           2   1.0555717867722848E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8451617962738949     
 Born           1   3.7915115923900268E-002
 Born           2   1.1611286467275186E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   139.45353925055622     
 Born           1   2.7367936808773526E-002
 Born           2   4.4590136977746452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   140.95290054078419     
 Born           1   3.7934470735218183E-002
 Born           2   1.1695729441187808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8013311563153582     
 Born           1   3.6758890213943400E-002
 Born           2   1.0627096891997706E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8014908240960912     
 Born           1   3.6758890213969976E-002
 Born           2   1.0627096890604575E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6010772730177436     
 Born           1   3.6758890213952289E-002
 Born           2   1.0627096891465964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8010240259847943     
 Born           1   3.7934470735213312E-002
 Born           2   1.1695729441516521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6008622115222044     
 Born           1   3.6758890213970524E-002
 Born           2   1.0627096891169015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6012991270565262     
 Born           1   3.6758890213968394E-002
 Born           2   1.0627096891579211E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6008323289877771     
 Born           1   3.7934470735216066E-002
 Born           2   1.1695729440628432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8013311563154368     
 Born           1   3.6758890213950256E-002
 Born           2   1.0627096892059068E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6010772730177232     
 Born           1   3.6758890213980780E-002
 Born           2   1.0627096891784897E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8014908240959322     
 Born           1   3.6758890213946294E-002
 Born           2   1.0627096891873424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8010240259848040     
 Born           1   3.7934470735218599E-002
 Born           2   1.1695729440979275E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1138.0068781101045     
 Born           1   2.7367936808773526E-002
 Born           2   4.4590136977746452E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   140.95290054078419     
 Born           1   3.7934470735218183E-002
 Born           2   1.1695729441187808E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8013311563153582     
 Born           1   3.6758890213943400E-002
 Born           2   1.0627096891997706E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8014908240960912     
 Born           1   3.6758890213969976E-002
 Born           2   1.0627096890604575E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6010772730177436     
 Born           1   3.6758890213952289E-002
 Born           2   1.0627096891465964E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8010240259847943     
 Born           1   3.7934470735213312E-002
 Born           2   1.1695729441516521E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.6008622115222044     
 Born           1   3.6758890213970524E-002
 Born           2   1.0627096891169015E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6012991270565262     
 Born           1   3.6758890213968394E-002
 Born           2   1.0627096891579211E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.6008323289877771     
 Born           1   3.7934470735216066E-002
 Born           2   1.1695729440628432E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8013311563154368     
 Born           1   3.6758890213950256E-002
 Born           2   1.0627096892059068E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6010772730177232     
 Born           1   3.6758890213980780E-002
 Born           2   1.0627096891784897E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8014908240959322     
 Born           1   3.6758890213946294E-002
 Born           2   1.0627096891873424E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8010240259848040     
 Born           1   3.7934470735218599E-002
 Born           2   1.1695729440979275E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   151.64800752659460     
 Born           1   2.7323496305731700E-002
 Born           2   4.4770043264194405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   152.46901421214480     
 Born           1   3.7975157189467638E-002
 Born           2   1.1802962889021926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7507789346052482     
 Born           1   3.6783401309440578E-002
 Born           2   1.0718062836165961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7509364554862086     
 Born           1   3.6783401309461332E-002
 Born           2   1.0718062837192918E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4999836022015325     
 Born           1   3.6783401309443721E-002
 Born           2   1.0718062835616951E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7504755248445796     
 Born           1   3.7975157189468950E-002
 Born           2   1.1802962890718211E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4997706227737160     
 Born           1   3.6783401309457571E-002
 Born           2   1.0718062836940324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5002018716854835     
 Born           1   3.6783401309461311E-002
 Born           2   1.0718062837437677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4997409410864702     
 Born           1   3.7975157189459603E-002
 Born           2   1.1802962889839692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7507789346053269     
 Born           1   3.6783401309445428E-002
 Born           2   1.0718062836631075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4999836022015183     
 Born           1   3.6783401309451874E-002
 Born           2   1.0718062835979001E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7509364554860527     
 Born           1   3.6783401309431550E-002
 Born           2   1.0718062835750298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7504755248445893     
 Born           1   3.7975157189476659E-002
 Born           2   1.1802962890323512E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.5258040286235     
 Born           1   2.7323496305731700E-002
 Born           2   4.4770043264194405E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   152.46901421214480     
 Born           1   3.7975157189467638E-002
 Born           2   1.1802962889021926E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7507789346052482     
 Born           1   3.6783401309440578E-002
 Born           2   1.0718062836165961E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.7509364554862086     
 Born           1   3.6783401309461332E-002
 Born           2   1.0718062837192918E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.4999836022015325     
 Born           1   3.6783401309443721E-002
 Born           2   1.0718062835616951E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7504755248445796     
 Born           1   3.7975157189468950E-002
 Born           2   1.1802962890718211E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.4997706227737160     
 Born           1   3.6783401309457571E-002
 Born           2   1.0718062836940324E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5002018716854835     
 Born           1   3.6783401309461311E-002
 Born           2   1.0718062837437677E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.4997409410864702     
 Born           1   3.7975157189459603E-002
 Born           2   1.1802962889839692E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7507789346053269     
 Born           1   3.6783401309445428E-002
 Born           2   1.0718062836631075E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.4999836022015183     
 Born           1   3.6783401309451874E-002
 Born           2   1.0718062835979001E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.7509364554860527     
 Born           1   3.6783401309431550E-002
 Born           2   1.0718062835750298E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7504755248445893     
 Born           1   3.7975157189476659E-002
 Born           2   1.1802962890323512E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   167.36415586988304     
 Born           1   2.7249536404897547E-002
 Born           2   4.4945362369961590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   167.02727657666600     
 Born           1   3.8046186519237496E-002
 Born           2   1.1936591112072645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7582069876752966     
 Born           1   3.6834649646115915E-002
 Born           2   1.0831825331270838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6948847832338454     
 Born           1   3.6834649646143441E-002
 Born           2   1.0831825329684914E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5190169878534734     
 Born           1   3.6834649646102481E-002
 Born           2   1.0831825330985241E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7608100012815626     
 Born           1   3.8046186519239807E-002
 Born           2   1.1936591110905830E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3876863327863855     
 Born           1   3.6834649646149846E-002
 Born           2   1.0831825329905557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5190169878529014     
 Born           1   3.6834649646146508E-002
 Born           2   1.0831825329436297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3876568743808200     
 Born           1   3.8046186519236996E-002
 Born           2   1.1936591110209550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7582069876753823     
 Born           1   3.6834649646114916E-002
 Born           2   1.0831825331186065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5190169878537967     
 Born           1   3.6834649646133567E-002
 Born           2   1.0831825331643020E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6948847832337046     
 Born           1   3.6834649646115679E-002
 Born           2   1.0831825331412494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7608100012816594     
 Born           1   3.8046186519234901E-002
 Born           2   1.1936591110806067E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1112.6445101375900     
 Born           1   2.7249536404897547E-002
 Born           2   4.4945362369961590E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   167.02727657666600     
 Born           1   3.8046186519237496E-002
 Born           2   1.1936591112072645E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7582069876752966     
 Born           1   3.6834649646115915E-002
 Born           2   1.0831825331270838E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6948847832338454     
 Born           1   3.6834649646143441E-002
 Born           2   1.0831825329684914E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5190169878534734     
 Born           1   3.6834649646102481E-002
 Born           2   1.0831825330985241E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7608100012815626     
 Born           1   3.8046186519239807E-002
 Born           2   1.1936591110905830E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.3876863327863855     
 Born           1   3.6834649646149846E-002
 Born           2   1.0831825329905557E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5190169878529014     
 Born           1   3.6834649646146508E-002
 Born           2   1.0831825329436297E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.3876568743808200     
 Born           1   3.8046186519236996E-002
 Born           2   1.1936591110209550E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7582069876753823     
 Born           1   3.6834649646114916E-002
 Born           2   1.0831825331186065E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5190169878537967     
 Born           1   3.6834649646133567E-002
 Born           2   1.0831825331643020E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6948847832337046     
 Born           1   3.6834649646115679E-002
 Born           2   1.0831825331412494E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7608100012816594     
 Born           1   3.8046186519234901E-002
 Born           2   1.1936591110806067E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   187.19680933809659     
 Born           1   2.7116642961958228E-002
 Born           2   4.5065195217358497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   185.15377626997801     
 Born           1   3.8157789493383464E-002
 Born           2   1.2100856122968884E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7772977058081070     
 Born           1   3.6922389432575364E-002
 Born           2   1.0972153593530055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6342853337230516     
 Born           1   3.6922389432598048E-002
 Born           2   1.0972153596700179E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5572295425427427     
 Born           1   3.6922389432576377E-002
 Born           2   1.0972153593742529E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7799318379710085     
 Born           1   3.8157789493392075E-002
 Born           2   1.2100856123139521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2665080856805284     
 Born           1   3.6922389432580180E-002
 Born           2   1.0972153595614710E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5572295425421627     
 Born           1   3.6922389432587820E-002
 Born           2   1.0972153598014013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2664788694126097     
 Born           1   3.8157789493386385E-002
 Born           2   1.2100856124139052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7772977058081909     
 Born           1   3.6922389432577037E-002
 Born           2   1.0972153596654044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5572295425430749     
 Born           1   3.6922389432593780E-002
 Born           2   1.0972153593718760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6342853337229069     
 Born           1   3.6922389432572589E-002
 Born           2   1.0972153594230088E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7799318379711058     
 Born           1   3.8157789493391478E-002
 Born           2   1.2100856123329874E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1095.4374720570959     
 Born           1   2.7116642961958228E-002
 Born           2   4.5065195217358497E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   185.15377626997801     
 Born           1   3.8157789493383464E-002
 Born           2   1.2100856122968884E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7772977058081070     
 Born           1   3.6922389432575364E-002
 Born           2   1.0972153593530055E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6342853337230516     
 Born           1   3.6922389432598048E-002
 Born           2   1.0972153596700179E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.5572295425427427     
 Born           1   3.6922389432576377E-002
 Born           2   1.0972153593742529E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7799318379710085     
 Born           1   3.8157789493392075E-002
 Born           2   1.2100856123139521E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.2665080856805284     
 Born           1   3.6922389432580180E-002
 Born           2   1.0972153595614710E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.5572295425421627     
 Born           1   3.6922389432587820E-002
 Born           2   1.0972153598014013E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.2664788694126097     
 Born           1   3.8157789493386385E-002
 Born           2   1.2100856124139052E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7772977058081909     
 Born           1   3.6922389432577037E-002
 Born           2   1.0972153596654044E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.5572295425430749     
 Born           1   3.6922389432593780E-002
 Born           2   1.0972153593718760E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6342853337229069     
 Born           1   3.6922389432572589E-002
 Born           2   1.0972153594230088E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7799318379711058     
 Born           1   3.8157789493391478E-002
 Born           2   1.2100856123329874E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   211.65880856722015     
 Born           1   2.6872283337264640E-002
 Born           2   4.5034538344769102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   207.31042796486651     
 Born           1   3.8321211719069048E-002
 Born           2   1.2300625941678557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8027374800867322     
 Born           1   3.7057313514014180E-002
 Born           2   1.1143361879165794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5700590777767172     
 Born           1   3.7057313514027634E-002
 Born           2   1.1143361877720304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6081472707396234     
 Born           1   3.7057313514009246E-002
 Born           2   1.1143361879305316E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8054097920551775     
 Born           1   3.8321211719055531E-002
 Born           2   1.2300625943574659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1380775339560527     
 Born           1   3.7057313514029938E-002
 Born           2   1.1143361877585690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6081472707390265     
 Born           1   3.7057313514037259E-002
 Born           2   1.1143361875825246E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1380485753941505     
 Born           1   3.8321211719055601E-002
 Born           2   1.2300625943467938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8027374800868143     
 Born           1   3.7057313514015901E-002
 Born           2   1.1143361876828080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6081472707399618     
 Born           1   3.7057313514032693E-002
 Born           2   1.1143361878698671E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5700590777765790     
 Born           1   3.7057313514013625E-002
 Born           2   1.1143361878517254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8054097920552774     
 Born           1   3.8321211719052894E-002
 Born           2   1.2300625944326155E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2333291825305     
 Born           1   2.6872283337264640E-002
 Born           2   4.5034538344769102E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   207.31042796486651     
 Born           1   3.8321211719069048E-002
 Born           2   1.2300625941678557E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8027374800867322     
 Born           1   3.7057313514014180E-002
 Born           2   1.1143361879165794E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5700590777767172     
 Born           1   3.7057313514027634E-002
 Born           2   1.1143361877720304E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6081472707396234     
 Born           1   3.7057313514009246E-002
 Born           2   1.1143361879305316E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8054097920551775     
 Born           1   3.8321211719055531E-002
 Born           2   1.2300625943574659E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1380775339560527     
 Born           1   3.7057313514029938E-002
 Born           2   1.1143361877585690E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6081472707390265     
 Born           1   3.7057313514037259E-002
 Born           2   1.1143361875825246E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1380485753941505     
 Born           1   3.8321211719055601E-002
 Born           2   1.2300625943467938E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8027374800868143     
 Born           1   3.7057313514015901E-002
 Born           2   1.1143361876828080E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6081472707399618     
 Born           1   3.7057313514032693E-002
 Born           2   1.1143361878698671E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5700590777765790     
 Born           1   3.7057313514013625E-002
 Born           2   1.1143361878517254E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8054097920552774     
 Born           1   3.8321211719052894E-002
 Born           2   1.2300625944326155E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   240.90612570233765     
 Born           1   2.6431083368166988E-002
 Born           2   4.4692723715811006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   233.65014324726920     
 Born           1   3.8548351580429491E-002
 Born           2   1.2541331067097747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8358147174791202     
 Born           1   3.7250696569628150E-002
 Born           2   1.1350247972181856E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5030083285076312     
 Born           1   3.7250696569648627E-002
 Born           2   1.1350247970963833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6743481098224375     
 Born           1   3.7250696569630252E-002
 Born           2   1.1350247971905346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8385333939524884     
 Born           1   3.8548351580410589E-002
 Born           2   1.2541331068033153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0039990805647729     
 Born           1   3.7250696569639676E-002
 Born           2   1.1350247972532474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6743481098218442     
 Born           1   3.7250696569648654E-002
 Born           2   1.1350247972034548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0039703929208628     
 Born           1   3.8548351580418277E-002
 Born           2   1.2541331067846139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8358147174792045     
 Born           1   3.7250696569615722E-002
 Born           2   1.1350247973082527E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6743481098227839     
 Born           1   3.7250696569657869E-002
 Born           2   1.1350247970565108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5030083285074962     
 Born           1   3.7250696569639613E-002
 Born           2   1.1350247972296807E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8385333939525870     
 Born           1   3.8548351580414614E-002
 Born           2   1.2541331067982277E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1043.3563006423942     
 Born           1   2.6431083368166988E-002
 Born           2   4.4692723715811006E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   233.65014324726920     
 Born           1   3.8548351580429491E-002
 Born           2   1.2541331067097747E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8358147174791202     
 Born           1   3.7250696569628150E-002
 Born           2   1.1350247972181856E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5030083285076312     
 Born           1   3.7250696569648627E-002
 Born           2   1.1350247970963833E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6743481098224375     
 Born           1   3.7250696569630252E-002
 Born           2   1.1350247971905346E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8385333939524884     
 Born           1   3.8548351580410589E-002
 Born           2   1.2541331068033153E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0039990805647729     
 Born           1   3.7250696569639676E-002
 Born           2   1.1350247972532474E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6743481098218442     
 Born           1   3.7250696569648654E-002
 Born           2   1.1350247972034548E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0039703929208628     
 Born           1   3.8548351580418277E-002
 Born           2   1.2541331067846139E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8358147174792045     
 Born           1   3.7250696569615722E-002
 Born           2   1.1350247973082527E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6743481098227839     
 Born           1   3.7250696569657869E-002
 Born           2   1.1350247970565108E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5030083285074962     
 Born           1   3.7250696569639613E-002
 Born           2   1.1350247972296807E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8385333939525870     
 Born           1   3.8548351580414614E-002
 Born           2   1.2541331067982277E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   274.25943424454806     
 Born           1   2.5671827513302079E-002
 Born           2   4.3800870187246723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   263.59124574120420     
 Born           1   3.8851124558946723E-002
 Born           2   1.2828800909865469E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8778433065395341     
 Born           1   3.7513776177375301E-002
 Born           2   1.1597941759683013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4336875459530334     
 Born           1   3.7513776177388679E-002
 Born           2   1.1597941761546719E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7584610297796459     
 Born           1   3.7513776177376987E-002
 Born           2   1.1597941760007939E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8806177251075353     
 Born           1   3.8851124558951754E-002
 Born           2   1.2828800909486302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8653815604122581     
 Born           1   3.7513776177379526E-002
 Born           2   1.1597941760644715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7584610297790491     
 Born           1   3.7513776177392322E-002
 Born           2   1.1597941760370018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8653531564916523     
 Born           1   3.8851124558950713E-002
 Born           2   1.2828800909556301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8778433065396256     
 Born           1   3.7513776177379700E-002
 Born           2   1.1597941759895331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7584610297800092     
 Born           1   3.7513776177382677E-002
 Born           2   1.1597941759806520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4336875459529042     
 Born           1   3.7513776177372803E-002
 Born           2   1.1597941760024935E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8806177251076401     
 Born           1   3.8851124558946667E-002
 Born           2   1.2828800909480035E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1002.1637859230733     
 Born           1   2.5671827513302079E-002
 Born           2   4.3800870187246723E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   263.59124574120420     
 Born           1   3.8851124558946723E-002
 Born           2   1.2828800909865469E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8778433065395341     
 Born           1   3.7513776177375301E-002
 Born           2   1.1597941759683013E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4336875459530334     
 Born           1   3.7513776177388679E-002
 Born           2   1.1597941761546719E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.7584610297796459     
 Born           1   3.7513776177376987E-002
 Born           2   1.1597941760007939E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8806177251075353     
 Born           1   3.8851124558951754E-002
 Born           2   1.2828800909486302E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8653815604122581     
 Born           1   3.7513776177379526E-002
 Born           2   1.1597941760644715E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.7584610297790491     
 Born           1   3.7513776177392322E-002
 Born           2   1.1597941760370018E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8653531564916523     
 Born           1   3.8851124558950713E-002
 Born           2   1.2828800909556301E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8778433065396256     
 Born           1   3.7513776177379700E-002
 Born           2   1.1597941759895331E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.7584610297800092     
 Born           1   3.7513776177382677E-002
 Born           2   1.1597941759806520E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4336875459529042     
 Born           1   3.7513776177372803E-002
 Born           2   1.1597941760024935E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8806177251076401     
 Born           1   3.8851124558946667E-002
 Born           2   1.2828800909480035E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   309.63503266688633     
 Born           1   2.4459238755545995E-002
 Born           2   4.2071722242195274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   295.31136701185085     
 Born           1   3.9240366228616222E-002
 Born           2   1.3168918735720502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9300535149427129     
 Born           1   3.7856693678907830E-002
 Born           2   1.1891591474034969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4051265438657810     
 Born           1   3.7856693678932393E-002
 Born           2   1.1891591472442645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8629477516746267     
 Born           1   3.7856693678909606E-002
 Born           2   1.1891591473660045E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9328942389222794     
 Born           1   3.9240366228626575E-002
 Born           2   1.3168918732331573E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8116455538654730     
 Born           1   3.7856693678947596E-002
 Born           2   1.1891591472327717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8629477516740094     
 Born           1   3.7856693678939304E-002
 Born           2   1.1891591472152428E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8089512584264673     
 Born           1   3.9240366228620260E-002
 Born           2   1.3168918733104775E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9300535149427995     
 Born           1   3.7856693678913624E-002
 Born           2   1.1891591472513153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8629477516749855     
 Born           1   3.7856693678928861E-002
 Born           2   1.1891591472900774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4051265438653151     
 Born           1   3.7856693678902008E-002
 Born           2   1.1891591473636464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9328942389223833     
 Born           1   3.9240366228619927E-002
 Born           2   1.3168918732719758E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   945.98518774183322     
 Born           1   2.4459238755545995E-002
 Born           2   4.2071722242195274E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.31136701185085     
 Born           1   3.9240366228616222E-002
 Born           2   1.3168918735720502E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9300535149427129     
 Born           1   3.7856693678907830E-002
 Born           2   1.1891591474034969E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4051265438657810     
 Born           1   3.7856693678932393E-002
 Born           2   1.1891591472442645E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8629477516746267     
 Born           1   3.7856693678909606E-002
 Born           2   1.1891591473660045E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9328942389222794     
 Born           1   3.9240366228626575E-002
 Born           2   1.3168918732331573E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8116455538654730     
 Born           1   3.7856693678947596E-002
 Born           2   1.1891591472327717E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8629477516740094     
 Born           1   3.7856693678939304E-002
 Born           2   1.1891591472152428E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8089512584264673     
 Born           1   3.9240366228620260E-002
 Born           2   1.3168918733104775E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9300535149427995     
 Born           1   3.7856693678913624E-002
 Born           2   1.1891591472513153E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8629477516749855     
 Born           1   3.7856693678928861E-002
 Born           2   1.1891591472900774E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4051265438653151     
 Born           1   3.7856693678902008E-002
 Born           2   1.1891591473636464E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9328942389223833     
 Born           1   3.9240366228619927E-002
 Born           2   1.3168918732719758E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   343.39675219974362     
 Born           1   2.2710820523737324E-002
 Born           2   3.9284793700613763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   325.63330529437536     
 Born           1   3.9723986961283493E-002
 Born           2   1.3566964446698229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9934036844058522     
 Born           1   3.8286723497557094E-002
 Born           2   1.2235771998188961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4602067963185856     
 Born           1   3.8286723497582019E-002
 Born           2   1.2235771997999649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9897259952407920     
 Born           1   3.8286723497557108E-002
 Born           2   1.2235771998552183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9963223134297277     
 Born           1   3.9723986961292035E-002
 Born           2   1.3566964446622232E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9218823973658408     
 Born           1   3.8286723497575288E-002
 Born           2   1.2235771997676275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9897259952401614     
 Born           1   3.8286723497571847E-002
 Born           2   1.2235771998808352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9190914562413424     
 Born           1   3.9723986961284721E-002
 Born           2   1.3566964447052460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9934036844059415     
 Born           1   3.8286723497547838E-002
 Born           2   1.2235771997904488E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9897259952411703     
 Born           1   3.8286723497589492E-002
 Born           2   1.2235771998212554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4602067963181011     
 Born           1   3.8286723497551016E-002
 Born           2   1.2235771999830717E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9963223134298387     
 Born           1   3.9723986961294533E-002
 Born           2   1.3566964447367017E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   873.51688476624906     
 Born           1   2.2710820523737324E-002
 Born           2   3.9284793700613763E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   325.63330529437536     
 Born           1   3.9723986961283493E-002
 Born           2   1.3566964446698229E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9934036844058522     
 Born           1   3.8286723497557094E-002
 Born           2   1.2235771998188961E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4602067963185856     
 Born           1   3.8286723497582019E-002
 Born           2   1.2235771997999649E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9897259952407920     
 Born           1   3.8286723497557108E-002
 Born           2   1.2235771998552183E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9963223134297277     
 Born           1   3.9723986961292035E-002
 Born           2   1.3566964446622232E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.9218823973658408     
 Born           1   3.8286723497575288E-002
 Born           2   1.2235771997676275E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9897259952401614     
 Born           1   3.8286723497571847E-002
 Born           2   1.2235771998808352E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.9190914562413424     
 Born           1   3.9723986961284721E-002
 Born           2   1.3566964447052460E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9934036844059415     
 Born           1   3.8286723497547838E-002
 Born           2   1.2235771997904488E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9897259952411703     
 Born           1   3.8286723497589492E-002
 Born           2   1.2235771998212554E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4602067963181011     
 Born           1   3.8286723497551016E-002
 Born           2   1.2235771999830717E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9963223134298387     
 Born           1   3.9723986961294533E-002
 Born           2   1.3566964447367017E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   371.33410699887344     
 Born           1   2.0491370077975687E-002
 Born           2   3.5467775690638591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   350.88885806084630     
 Born           1   4.0303977154850207E-002
 Born           2   1.4026449980641132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0682683534776398     
 Born           1   3.8805413335094567E-002
 Born           2   1.2633443098892388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5252842379524436     
 Born           1   3.8805413335120185E-002
 Born           2   1.2633443098733604E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1395454764494897     
 Born           1   3.8805413335095483E-002
 Born           2   1.2633443098910183E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0712771260732934     
 Born           1   4.0303977154840583E-002
 Born           2   1.4026449979722433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0521241515312862     
 Born           1   3.8805413335113524E-002
 Born           2   1.2633443098994401E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1395454764488466     
 Born           1   3.8805413335116404E-002
 Born           2   1.2633443099662351E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0492222437486403     
 Born           1   4.0303977154826483E-002
 Born           2   1.4026449981293553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0682683534777304     
 Born           1   3.8805413335089758E-002
 Born           2   1.2633443101042402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1395454764498734     
 Born           1   3.8805413335121677E-002
 Born           2   1.2633443098383101E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5252842379519280     
 Born           1   3.8805413335097433E-002
 Born           2   1.2633443099302867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0712771260733946     
 Born           1   4.0303977154832756E-002
 Born           2   1.4026449981326591E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   788.77661191296863     
 Born           1   2.0491370077975687E-002
 Born           2   3.5467775690638591E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   350.88885806084630     
 Born           1   4.0303977154850207E-002
 Born           2   1.4026449980641132E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0682683534776398     
 Born           1   3.8805413335094567E-002
 Born           2   1.2633443098892388E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5252842379524436     
 Born           1   3.8805413335120185E-002
 Born           2   1.2633443098733604E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.1395454764494897     
 Born           1   3.8805413335095483E-002
 Born           2   1.2633443098910183E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0712771260732934     
 Born           1   4.0303977154840583E-002
 Born           2   1.4026449979722433E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0521241515312862     
 Born           1   3.8805413335113524E-002
 Born           2   1.2633443098994401E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.1395454764488466     
 Born           1   3.8805413335116404E-002
 Born           2   1.2633443099662351E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0492222437486403     
 Born           1   4.0303977154826483E-002
 Born           2   1.4026449981293553E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0682683534777304     
 Born           1   3.8805413335089758E-002
 Born           2   1.2633443101042402E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.1395454764498734     
 Born           1   3.8805413335121677E-002
 Born           2   1.2633443098383101E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5252842379519280     
 Born           1   3.8805413335097433E-002
 Born           2   1.2633443099302867E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0712771260733946     
 Born           1   4.0303977154832756E-002
 Born           2   1.4026449981326591E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   390.73839126502168     
 Born           1   1.8047415754084774E-002
 Born           2   3.0991033224351129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   368.74992599920796     
 Born           1   4.0971794113250561E-002
 Born           2   1.4547191319540543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1539491432336000     
 Born           1   3.9404197907971547E-002
 Born           2   1.3084233314308109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5997552620251136     
 Born           1   3.9404197907989762E-002
 Born           2   1.3084233312686322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3110092733176444     
 Born           1   3.9404197907966870E-002
 Born           2   1.3084233315057111E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1570601338190150     
 Born           1   4.0971794113237606E-002
 Born           2   1.4547191320850604E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2011638911421159     
 Born           1   3.9404197907996139E-002
 Born           2   1.3084233312985496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3110092733169747     
 Born           1   3.9404197907983517E-002
 Born           2   1.3084233312221562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1981366213120461     
 Born           1   4.0971794113241727E-002
 Born           2   1.4547191319619181E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1539491432336968     
 Born           1   3.9404197907966586E-002
 Born           2   1.3084233313539142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3110092733180441     
 Born           1   3.9404197908013583E-002
 Born           2   1.3084233312328231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5997552620245683     
 Born           1   3.9404197907965711E-002
 Born           2   1.3084233315494392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1570601338191251     
 Born           1   4.0971794113239889E-002
 Born           2   1.4547191320204997E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   701.45384648650941     
 Born           1   1.8047415754084774E-002
 Born           2   3.0991033224351129E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   368.74992599920796     
 Born           1   4.0971794113250561E-002
 Born           2   1.4547191319540543E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1539491432336000     
 Born           1   3.9404197907971547E-002
 Born           2   1.3084233314308109E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5997552620251136     
 Born           1   3.9404197907989762E-002
 Born           2   1.3084233312686322E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.3110092733176444     
 Born           1   3.9404197907966870E-002
 Born           2   1.3084233315057111E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1570601338190150     
 Born           1   4.0971794113237606E-002
 Born           2   1.4547191320850604E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.2011638911421159     
 Born           1   3.9404197907996139E-002
 Born           2   1.3084233312985496E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.3110092733169747     
 Born           1   3.9404197907983517E-002
 Born           2   1.3084233312221562E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1981366213120461     
 Born           1   4.0971794113241727E-002
 Born           2   1.4547191319619181E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1539491432336968     
 Born           1   3.9404197907966586E-002
 Born           2   1.3084233313539142E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.3110092733180441     
 Born           1   3.9404197908013583E-002
 Born           2   1.3084233312328231E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5997552620245683     
 Born           1   3.9404197907965711E-002
 Born           2   1.3084233315494392E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1570601338191251     
 Born           1   4.0971794113239889E-002
 Born           2   1.4547191320204997E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   401.70856619072282     
 Born           1   1.5710351389997015E-002
 Born           2   2.6428711104627773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   379.34309469977433     
 Born           1   4.1701815598119744E-002
 Born           2   1.5122370531202512E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2479677908500459     
 Born           1   4.0058202860926921E-002
 Born           2   1.3581836738747231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6814733539327067     
 Born           1   4.0058202860961831E-002
 Born           2   1.3581836737560355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4991592819100443     
 Born           1   4.0058202860926442E-002
 Born           2   1.3581836738730740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2511914955828969     
 Born           1   4.1701815598135336E-002
 Born           2   1.5122370530534001E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3647080129449467     
 Born           1   4.0058202860959360E-002
 Born           2   1.3581836738237011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4991592819093515     
 Born           1   4.0058202860958243E-002
 Born           2   1.3581836738404336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3615423469549892     
 Born           1   4.1701815598127689E-002
 Born           2   1.5122370531034282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2479677908501321     
 Born           1   4.0058202860944712E-002
 Born           2   1.3581836738775393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4991592819104671     
 Born           1   4.0058202860965030E-002
 Born           2   1.3581836738410744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6814733539321320     
 Born           1   4.0058202860934887E-002
 Born           2   1.3581836738327986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2511914955830044     
 Born           1   4.1701815598134490E-002
 Born           2   1.5122370530805087E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   623.06235925476471     
 Born           1   1.5710351389997015E-002
 Born           2   2.6428711104627773E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   379.34309469977433     
 Born           1   4.1701815598119744E-002
 Born           2   1.5122370531202512E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2479677908500459     
 Born           1   4.0058202860926921E-002
 Born           2   1.3581836738747231E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6814733539327067     
 Born           1   4.0058202860961831E-002
 Born           2   1.3581836737560355E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.4991592819100443     
 Born           1   4.0058202860926442E-002
 Born           2   1.3581836738730740E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2511914955828969     
 Born           1   4.1701815598135336E-002
 Born           2   1.5122370530534001E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.3647080129449467     
 Born           1   4.0058202860959360E-002
 Born           2   1.3581836738237011E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.4991592819093515     
 Born           1   4.0058202860958243E-002
 Born           2   1.3581836738404336E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.3615423469549892     
 Born           1   4.1701815598127689E-002
 Born           2   1.5122370531034282E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2479677908501321     
 Born           1   4.0058202860944712E-002
 Born           2   1.3581836738775393E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.4991592819104671     
 Born           1   4.0058202860965030E-002
 Born           2   1.3581836738410744E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6814733539321320     
 Born           1   4.0058202860934887E-002
 Born           2   1.3581836738327986E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2511914955830044     
 Born           1   4.1701815598134490E-002
 Born           2   1.5122370530805087E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   406.45214604430640     
 Born           1   1.3741213166654892E-002
 Born           2   2.2292818992932638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.55664532781520     
 Born           1   4.2443296500622348E-002
 Born           2   1.5734581794252472E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3451766432160381     
 Born           1   4.0718680002228197E-002
 Born           2   1.4110527856069148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7659774489588300     
 Born           1   4.0718680002259172E-002
 Born           2   1.4110527856198163E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6936963919865224     
 Born           1   4.0718680002225269E-002
 Born           2   1.4110527856472300E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3485197542630045     
 Born           1   4.2443296500608449E-002
 Born           2   1.5734581794265811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5338323459912031     
 Born           1   4.0718680002259873E-002
 Born           2   1.4110527856318327E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6936963919858172     
 Born           1   4.0718680002252670E-002
 Born           2   1.4110527856661355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5305189380929090     
 Born           1   4.2443296500604862E-002
 Born           2   1.5734581793517337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3451766432161341     
 Born           1   4.0718680002195175E-002
 Born           2   1.4110527857553648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6936963919869683     
 Born           1   4.0718680002268318E-002
 Born           2   1.4110527855214501E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7659774489582274     
 Born           1   4.0718680002225012E-002
 Born           2   1.4110527856683021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3485197542631226     
 Born           1   4.2443296500604244E-002
 Born           2   1.5734581794418301E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   559.26985849625407     
 Born           1   1.3741213166654892E-002
 Born           2   2.2292818992932638E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.55664532781520     
 Born           1   4.2443296500622348E-002
 Born           2   1.5734581794252472E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3451766432160381     
 Born           1   4.0718680002228197E-002
 Born           2   1.4110527856069148E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.7659774489588300     
 Born           1   4.0718680002259172E-002
 Born           2   1.4110527856198163E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.6936963919865224     
 Born           1   4.0718680002225269E-002
 Born           2   1.4110527856472300E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3485197542630045     
 Born           1   4.2443296500608449E-002
 Born           2   1.5734581794265811E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.5338323459912031     
 Born           1   4.0718680002259873E-002
 Born           2   1.4110527856318327E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.6936963919858172     
 Born           1   4.0718680002252670E-002
 Born           2   1.4110527856661355E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.5305189380929090     
 Born           1   4.2443296500604862E-002
 Born           2   1.5734581793517337E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3451766432161341     
 Born           1   4.0718680002195175E-002
 Born           2   1.4110527857553648E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.6936963919869683     
 Born           1   4.0718680002268318E-002
 Born           2   1.4110527855214501E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.7659774489582274     
 Born           1   4.0718680002225012E-002
 Born           2   1.4110527856683021E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3485197542631226     
 Born           1   4.2443296500604244E-002
 Born           2   1.5734581794418301E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   407.54647853667382     
 Born           1   1.2249012865420447E-002
 Born           2   1.8873451763736816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.46497786832862     
 Born           1   4.3113175851150438E-002
 Born           2   1.6351606032915890E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4369227079618101     
 Born           1   4.1306338219485983E-002
 Born           2   1.4641469691447585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8457663119955496     
 Born           1   4.1306338219515730E-002
 Born           2   1.4641469691206095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8773077417220243     
 Born           1   4.1306338219489300E-002
 Born           2   1.4641469690819075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4403850404253138     
 Born           1   4.3113175851140433E-002
 Born           2   1.6351606033819828E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6935302083147379     
 Born           1   4.1306338219516681E-002
 Born           2   1.4641469691219436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8773077417212747     
 Born           1   4.1306338219520282E-002
 Born           2   1.4641469691080617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6900667030257468     
 Born           1   4.3113175851147427E-002
 Born           2   1.6351606033472858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4369227079618963     
 Born           1   4.1306338219486212E-002
 Born           2   1.4641469689167803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8773077417224791     
 Born           1   4.1306338219511921E-002
 Born           2   1.4641469691191889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8457663119949097     
 Born           1   4.1306338219494143E-002
 Born           2   1.4641469691584080E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4403850404254275     
 Born           1   4.3113175851143319E-002
 Born           2   1.6351606033879217E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   513.81364399362099     
 Born           1   1.2249012865420447E-002
 Born           2   1.8873451763736816E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.46497786832862     
 Born           1   4.3113175851150438E-002
 Born           2   1.6351606032915890E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4369227079618101     
 Born           1   4.1306338219485983E-002
 Born           2   1.4641469691447585E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8457663119955496     
 Born           1   4.1306338219515730E-002
 Born           2   1.4641469691206095E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.8773077417220243     
 Born           1   4.1306338219489300E-002
 Born           2   1.4641469690819075E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4403850404253138     
 Born           1   4.3113175851140433E-002
 Born           2   1.6351606033819828E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.6935302083147379     
 Born           1   4.1306338219516681E-002
 Born           2   1.4641469691219436E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.8773077417212747     
 Born           1   4.1306338219520282E-002
 Born           2   1.4641469691080617E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.6900667030257468     
 Born           1   4.3113175851147427E-002
 Born           2   1.6351606033472858E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4369227079618963     
 Born           1   4.1306338219486212E-002
 Born           2   1.4641469689167803E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.8773077417224791     
 Born           1   4.1306338219511921E-002
 Born           2   1.4641469691191889E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8457663119949097     
 Born           1   4.1306338219494143E-002
 Born           2   1.4641469691584080E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4403850404254275     
 Born           1   4.3113175851143319E-002
 Born           2   1.6351606033879217E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   406.72002027999253     
 Born           1   1.1210246389653162E-002
 Born           2   1.6243868549292753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.28535847755239     
 Born           1   4.3595373286052605E-002
 Born           2   1.6924142528970684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5108562866226745     
 Born           1   4.1710950043870709E-002
 Born           2   1.5130805265114533E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9101313079406941     
 Born           1   4.1710950043901622E-002
 Born           2   1.5130805265160411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0252835736794328     
 Born           1   4.1710950043866477E-002
 Born           2   1.5130805264856824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5144272951031867     
 Born           1   4.3595373286053000E-002
 Born           2   1.6924142527855493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8223774454235038     
 Born           1   4.1710950043887772E-002
 Born           2   1.5130805266230229E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0252835736786885     
 Born           1   4.1710950043897459E-002
 Born           2   1.5130805264797795E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8187723531872857     
 Born           1   4.3595373286052966E-002
 Born           2   1.6924142528152838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5108562866227668     
 Born           1   4.1710950043882367E-002
 Born           2   1.5130805264661388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0252835736799053     
 Born           1   4.1710950043906750E-002
 Born           2   1.5130805265593499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9101313079400279     
 Born           1   4.1710950043872194E-002
 Born           2   1.5130805264732480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5144272951033040     
 Born           1   4.3595373286052119E-002
 Born           2   1.6924142527508976E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   482.24381134645500     
 Born           1   1.1210246389653162E-002
 Born           2   1.6243868549292753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.28535847755239     
 Born           1   4.3595373286052605E-002
 Born           2   1.6924142528970684E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5108562866226745     
 Born           1   4.1710950043870709E-002
 Born           2   1.5130805265114533E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9101313079406941     
 Born           1   4.1710950043901622E-002
 Born           2   1.5130805265160411E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0252835736794328     
 Born           1   4.1710950043866477E-002
 Born           2   1.5130805264856824E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5144272951031867     
 Born           1   4.3595373286053000E-002
 Born           2   1.6924142527855493E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8223774454235038     
 Born           1   4.1710950043887772E-002
 Born           2   1.5130805266230229E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0252835736786885     
 Born           1   4.1710950043897459E-002
 Born           2   1.5130805264797795E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8187723531872857     
 Born           1   4.3595373286052966E-002
 Born           2   1.6924142528152838E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5108562866227668     
 Born           1   4.1710950043882367E-002
 Born           2   1.5130805264661388E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0252835736799053     
 Born           1   4.1710950043906750E-002
 Born           2   1.5130805265593499E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9101313079400279     
 Born           1   4.1710950043872194E-002
 Born           2   1.5130805264732480E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5144272951033040     
 Born           1   4.3595373286052119E-002
 Born           2   1.6924142527508976E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   404.54652369182497     
 Born           1   1.0532452984336360E-002
 Born           2   1.4338349695132732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.22544407615140     
 Born           1   4.3755187180282887E-002
 Born           2   1.7389435292142961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5523149641577429     
 Born           1   4.1805377251027620E-002
 Born           2   1.5523018903139000E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9463548247418587     
 Born           1   4.1805377251058817E-002
 Born           2   1.5523018905172614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1082860562567785     
 Born           1   4.1805377251026649E-002
 Born           2   1.5523018903269837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5559711017150253     
 Born           1   4.3755187180271590E-002
 Born           2   1.7389435292307860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8949295511813693     
 Born           1   4.1805377251060614E-002
 Born           2   1.5523018904921497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1082860562560217     
 Born           1   4.1805377251069108E-002
 Born           2   1.5523018904578314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8912054215619616     
 Born           1   4.3755187180273596E-002
 Born           2   1.7389435292560122E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5523149641578424     
 Born           1   4.1805377251033130E-002
 Born           2   1.5523018903915929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1082860562572776     
 Born           1   4.1805377251061676E-002
 Born           2   1.5523018904470834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9463548247411744     
 Born           1   4.1805377251029618E-002
 Born           2   1.5523018902557689E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5559711017151470     
 Born           1   4.3755187180274886E-002
 Born           2   1.7389435292342823E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.24566042069154     
 Born           1   1.0532452984336360E-002
 Born           2   1.4338349695132732E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.22544407615140     
 Born           1   4.3755187180282887E-002
 Born           2   1.7389435292142961E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5523149641577429     
 Born           1   4.1805377251027620E-002
 Born           2   1.5523018903139000E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9463548247418587     
 Born           1   4.1805377251058817E-002
 Born           2   1.5523018905172614E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.1082860562567785     
 Born           1   4.1805377251026649E-002
 Born           2   1.5523018903269837E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5559711017150253     
 Born           1   4.3755187180271590E-002
 Born           2   1.7389435292307860E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8949295511813693     
 Born           1   4.1805377251060614E-002
 Born           2   1.5523018904921497E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.1082860562560217     
 Born           1   4.1805377251069108E-002
 Born           2   1.5523018904578314E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8912054215619616     
 Born           1   4.3755187180273596E-002
 Born           2   1.7389435292560122E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5523149641578424     
 Born           1   4.1805377251033130E-002
 Born           2   1.5523018903915929E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.1082860562572776     
 Born           1   4.1805377251061676E-002
 Born           2   1.5523018904470834E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9463548247411744     
 Born           1   4.1805377251029618E-002
 Born           2   1.5523018902557689E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5559711017151470     
 Born           1   4.3755187180274886E-002
 Born           2   1.7389435292342823E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   400.71165308752489     
 Born           1   1.0110121815084225E-002
 Born           2   1.3026185072585971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   379.89821501111243     
 Born           1   4.3474765723806215E-002
 Born           2   1.7684475654379880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5479824465414707     
 Born           1   4.1479528987555254E-002
 Born           2   1.5762780007051944E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9428816380496112     
 Born           1   4.1479528987590636E-002
 Born           2   1.5762780007077336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0996697879017692     
 Born           1   4.1479528987554436E-002
 Born           2   1.5762780007228330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5516873526799619     
 Born           1   4.3474765723815145E-002
 Born           2   1.7684475654360557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8880660660278945     
 Born           1   4.1479528987586646E-002
 Born           2   1.5762780007130264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0996697879010160     
 Born           1   4.1479528987593647E-002
 Born           2   1.5762780006902619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8842598313610637     
 Born           1   4.3474765723807179E-002
 Born           2   1.7684475654179392E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5479824465415604     
 Born           1   4.1479528987546352E-002
 Born           2   1.5762780006853966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0996697879022825     
 Born           1   4.1479528987603778E-002
 Born           2   1.5762780006383512E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9428816380489176     
 Born           1   4.1479528987563338E-002
 Born           2   1.5762780006418415E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5516873526800783     
 Born           1   4.3474765723813216E-002
 Born           2   1.7684475653914999E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   447.14188496737756     
 Born           1   1.0110121815084225E-002
 Born           2   1.3026185072585971E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   379.89821501111243     
 Born           1   4.3474765723806215E-002
 Born           2   1.7684475654379880E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5479824465414707     
 Born           1   4.1479528987555254E-002
 Born           2   1.5762780007051944E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9428816380496112     
 Born           1   4.1479528987590636E-002
 Born           2   1.5762780007077336E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0996697879017692     
 Born           1   4.1479528987554436E-002
 Born           2   1.5762780007228330E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5516873526799619     
 Born           1   4.3474765723815145E-002
 Born           2   1.7684475654360557E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8880660660278945     
 Born           1   4.1479528987586646E-002
 Born           2   1.5762780007130264E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0996697879010160     
 Born           1   4.1479528987593647E-002
 Born           2   1.5762780006902619E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8842598313610637     
 Born           1   4.3474765723807179E-002
 Born           2   1.7684475654179392E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5479824465415604     
 Born           1   4.1479528987546352E-002
 Born           2   1.5762780006853966E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0996697879022825     
 Born           1   4.1479528987603778E-002
 Born           2   1.5762780006383512E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9428816380489176     
 Born           1   4.1479528987563338E-002
 Born           2   1.5762780006418415E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5516873526800783     
 Born           1   4.3474765723813216E-002
 Born           2   1.7684475653914999E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   394.53720261181132     
 Born           1   9.8546807565585877E-003
 Born           2   1.2161696505530562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   372.93267662641301     
 Born           1   4.2701813880062819E-002
 Born           2   1.7767259302226069E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4910963116637914     
 Born           1   4.0686551669966084E-002
 Born           2   1.5813818177401695E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8938349541888528     
 Born           1   4.0686551669991557E-002
 Born           2   1.5813818176628561E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9859017381396100     
 Born           1   4.0686551669961941E-002
 Born           2   1.5813818177522592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4948054395491317     
 Born           1   4.2701813880059614E-002
 Born           2   1.7767259302090932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7900256747215275     
 Born           1   4.0686551669983501E-002
 Born           2   1.5813818176793531E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9859017381388693     
 Born           1   4.0686551669994402E-002
 Born           2   1.5813818176568093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7861843009461404     
 Born           1   4.2701813880072506E-002
 Born           2   1.7767259301615818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4910963116638838     
 Born           1   4.0686551669966403E-002
 Born           2   1.5813818176904867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9859017381401323     
 Born           1   4.0686551669977082E-002
 Born           2   1.5813818177588069E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8938349541881516     
 Born           1   4.0686551669963780E-002
 Born           2   1.5813818176825273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4948054395492454     
 Born           1   4.2701813880056040E-002
 Born           2   1.7767259301226641E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   437.44482011402590     
 Born           1   9.8546807565585877E-003
 Born           2   1.2161696505530562E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   372.93267662641301     
 Born           1   4.2701813880062819E-002
 Born           2   1.7767259302226069E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4910963116637914     
 Born           1   4.0686551669966084E-002
 Born           2   1.5813818177401695E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8938349541888528     
 Born           1   4.0686551669991557E-002
 Born           2   1.5813818176628561E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.9859017381396100     
 Born           1   4.0686551669961941E-002
 Born           2   1.5813818177522592E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4948054395491317     
 Born           1   4.2701813880059614E-002
 Born           2   1.7767259302090932E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.7900256747215275     
 Born           1   4.0686551669983501E-002
 Born           2   1.5813818176793531E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.9859017381388693     
 Born           1   4.0686551669994402E-002
 Born           2   1.5813818176568093E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.7861843009461404     
 Born           1   4.2701813880072506E-002
 Born           2   1.7767259301615818E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4910963116638838     
 Born           1   4.0686551669966403E-002
 Born           2   1.5813818176904867E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.9859017381401323     
 Born           1   4.0686551669977082E-002
 Born           2   1.5813818177588069E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8938349541881516     
 Born           1   4.0686551669963780E-002
 Born           2   1.5813818176825273E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4948054395492454     
 Born           1   4.2701813880056040E-002
 Born           2   1.7767259301226641E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   385.56661734292982     
 Born           1   9.7026399109600876E-003
 Born           2   1.1613314205687243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   363.46486725867084     
 Born           1   4.1485071595427775E-002
 Born           2   1.7635842311056546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3854548551316430     
 Born           1   3.9475965110999330E-002
 Born           2   1.5675655214339527E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8024934089998559     
 Born           1   3.9475965111029222E-002
 Born           2   1.5675655214685268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7745788097685882     
 Born           1   3.9475965111001862E-002
 Born           2   1.5675655214297631E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3891239694167208     
 Born           1   4.1485071595442374E-002
 Born           2   1.7635842310905969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6073632166358536     
 Born           1   3.9475965111030825E-002
 Born           2   1.5675655214361666E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7745788097678652     
 Born           1   3.9475965111038812E-002
 Born           2   1.5675655214121071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6035350083906783     
 Born           1   4.1485071595450035E-002
 Born           2   1.7635842310439423E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3854548551317327     
 Born           1   3.9475965111006928E-002
 Born           2   1.5675655213859998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7745788097691140     
 Born           1   3.9475965111038805E-002
 Born           2   1.5675655214403563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8024934089991698     
 Born           1   3.9475965110998747E-002
 Born           2   1.5675655214719182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3891239694168283     
 Born           1   4.1485071595440216E-002
 Born           2   1.7635842310795072E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   430.51988832825850     
 Born           1   9.7026399109600876E-003
 Born           2   1.1613314205687243E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   363.46486725867084     
 Born           1   4.1485071595427775E-002
 Born           2   1.7635842311056546E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3854548551316430     
 Born           1   3.9475965110999330E-002
 Born           2   1.5675655214339527E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8024934089998559     
 Born           1   3.9475965111029222E-002
 Born           2   1.5675655214685268E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.7745788097685882     
 Born           1   3.9475965111001862E-002
 Born           2   1.5675655214297631E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3891239694167208     
 Born           1   4.1485071595442374E-002
 Born           2   1.7635842310905969E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.6073632166358536     
 Born           1   3.9475965111030825E-002
 Born           2   1.5675655214361666E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.7745788097678652     
 Born           1   3.9475965111038812E-002
 Born           2   1.5675655214121071E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.6035350083906783     
 Born           1   4.1485071595450035E-002
 Born           2   1.7635842310439423E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3854548551317327     
 Born           1   3.9475965111006928E-002
 Born           2   1.5675655213859998E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.7745788097691140     
 Born           1   3.9475965111038805E-002
 Born           2   1.5675655214403563E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8024934089991698     
 Born           1   3.9475965110998747E-002
 Born           2   1.5675655214719182E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3891239694168283     
 Born           1   4.1485071595440216E-002
 Born           2   1.7635842310795072E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   373.98942419928204     
 Born           1   9.6125772416234406E-003
 Born           2   1.1276562264911376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   352.27508367813704     
 Born           1   3.9969318021523738E-002
 Born           2   1.7332097716520306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2452412187969406     
 Born           1   3.7988073222795481E-002
 Born           2   1.5386626990853154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6811424694821713     
 Born           1   3.7988073222830140E-002
 Born           2   1.5386626991587750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4940767020295809     
 Born           1   3.7988073222793704E-002
 Born           2   1.5386626990794840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2488354995840725     
 Born           1   3.9969318021512552E-002
 Born           2   1.7332097716797368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3646535463505751     
 Born           1   3.7988073222830085E-002
 Born           2   1.5386626991201457E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4940767020288881     
 Born           1   3.7988073222832479E-002
 Born           2   1.5386626991495397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3608783873536776     
 Born           1   3.9969318021514440E-002
 Born           2   1.7332097716690043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2452412187970268     
 Born           1   3.7988073222789673E-002
 Born           2   1.5386626991571739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4940767020301156     
 Born           1   3.7988073222825013E-002
 Born           2   1.5386626991467723E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6811424694815136     
 Born           1   3.7988073222791664E-002
 Born           2   1.5386626990746257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2488354995841737     
 Born           1   3.9969318021516639E-002
 Born           2   1.7332097716487289E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.38283083141840     
 Born           1   9.6125772416234406E-003
 Born           2   1.1276562264911376E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   352.27508367813704     
 Born           1   3.9969318021523738E-002
 Born           2   1.7332097716520306E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2452412187969406     
 Born           1   3.7988073222795481E-002
 Born           2   1.5386626990853154E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6811424694821713     
 Born           1   3.7988073222830140E-002
 Born           2   1.5386626991587750E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.4940767020295809     
 Born           1   3.7988073222793704E-002
 Born           2   1.5386626990794840E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2488354995840725     
 Born           1   3.9969318021512552E-002
 Born           2   1.7332097716797368E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.3646535463505751     
 Born           1   3.7988073222830085E-002
 Born           2   1.5386626991201457E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.4940767020288881     
 Born           1   3.7988073222832479E-002
 Born           2   1.5386626991495397E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.3608783873536776     
 Born           1   3.9969318021514440E-002
 Born           2   1.7332097716690043E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2452412187970268     
 Born           1   3.7988073222789673E-002
 Born           2   1.5386626991571739E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.4940767020301156     
 Born           1   3.7988073222825013E-002
 Born           2   1.5386626991467723E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6811424694815136     
 Born           1   3.7988073222791664E-002
 Born           2   1.5386626990746257E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2488354995841737     
 Born           1   3.9969318021516639E-002
 Born           2   1.7332097716487289E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   360.70155282674557     
 Born           1   9.5590238991111014E-003
 Born           2   1.1075697663057210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   340.56181828018975     
 Born           1   3.8350497557686221E-002
 Born           2   1.6927080644926355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0905281165730596     
 Born           1   3.6410692439005486E-002
 Born           2   1.5010625931182443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5471794914395347     
 Born           1   3.6410692439039806E-002
 Born           2   1.5010625932353791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1845561591244085     
 Born           1   3.6410692439005729E-002
 Born           2   1.5010625931351367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0940280602763135     
 Born           1   3.8350497557686707E-002
 Born           2   1.6927080645275466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0967000296543024     
 Born           1   3.6410692439038016E-002
 Born           2   1.5010625932341255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1845561591237370     
 Born           1   3.6410692439042415E-002
 Born           2   1.5010625932245598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0930026531186794     
 Born           1   3.8350497557696081E-002
 Born           2   1.6927080645202873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0905281165731555     
 Born           1   3.6410692439006284E-002
 Born           2   1.5010625931124473E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1845561591249272     
 Born           1   3.6410692439038231E-002
 Born           2   1.5010625932225302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5471794914388850     
 Born           1   3.6410692439003758E-002
 Born           2   1.5010625931223941E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0940280602764219     
 Born           1   3.8350497557687768E-002
 Born           2   1.6927080645084711E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   421.47189726352838     
 Born           1   9.5590238991111014E-003
 Born           2   1.1075697663057210E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   340.56181828018975     
 Born           1   3.8350497557686221E-002
 Born           2   1.6927080644926355E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0905281165730596     
 Born           1   3.6410692439005486E-002
 Born           2   1.5010625931182443E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5471794914395347     
 Born           1   3.6410692439039806E-002
 Born           2   1.5010625932353791E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.1845561591244085     
 Born           1   3.6410692439005729E-002
 Born           2   1.5010625931351367E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0940280602763135     
 Born           1   3.8350497557686707E-002
 Born           2   1.6927080645275466E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.0967000296543024     
 Born           1   3.6410692439038016E-002
 Born           2   1.5010625932341255E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.1845561591237370     
 Born           1   3.6410692439042415E-002
 Born           2   1.5010625932245598E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.0930026531186794     
 Born           1   3.8350497557696081E-002
 Born           2   1.6927080645202873E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0905281165731555     
 Born           1   3.6410692439006284E-002
 Born           2   1.5010625931124473E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.1845561591249272     
 Born           1   3.6410692439038231E-002
 Born           2   1.5010625932225302E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5471794914388850     
 Born           1   3.6410692439003758E-002
 Born           2   1.5010625931223941E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0940280602764219     
 Born           1   3.8350497557687768E-002
 Born           2   1.6927080645084711E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   347.01232682286366     
 Born           1   9.5269378708691798E-003
 Born           2   1.0959295135721668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   329.57421858694016     
 Born           1   3.6820691707602417E-002
 Born           2   1.6498452914030803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9414860958496214     
 Born           1   3.4926755097203131E-002
 Born           2   1.4616976400650027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4180921841301499     
 Born           1   3.4926755097228618E-002
 Born           2   1.4616976400936383E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8863747355241145     
 Born           1   3.4926755097202541E-002
 Born           2   1.4616976400529393E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9448886585372938     
 Born           1   3.6820691707603187E-002
 Born           2   1.6498452914489553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8384884325017747     
 Born           1   3.4926755097231164E-002
 Born           2   1.4616976400283287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8863747355234768     
 Born           1   3.4926755097233426E-002
 Born           2   1.4616976400416460E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8348766142619697     
 Born           1   3.6820691707603929E-002
 Born           2   1.6498452914349751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9414860958497067     
 Born           1   3.4926755097194749E-002
 Born           2   1.4616976400331380E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8863747355246270     
 Born           1   3.4926755097231199E-002
 Born           2   1.4616976400875381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4180921841295162     
 Born           1   3.4926755097196699E-002
 Born           2   1.4616976400272838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9448886585373852     
 Born           1   3.6820691707601987E-002
 Born           2   1.6498452914668176E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.48451349430007     
 Born           1   9.5269378708691798E-003
 Born           2   1.0959295135721668E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   329.57421858694016     
 Born           1   3.6820691707602417E-002
 Born           2   1.6498452914030803E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9414860958496214     
 Born           1   3.4926755097203131E-002
 Born           2   1.4616976400650027E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4180921841301499     
 Born           1   3.4926755097228618E-002
 Born           2   1.4616976400936383E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.8863747355241145     
 Born           1   3.4926755097202541E-002
 Born           2   1.4616976400529393E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9448886585372938     
 Born           1   3.6820691707603187E-002
 Born           2   1.6498452914489553E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8384884325017747     
 Born           1   3.4926755097231164E-002
 Born           2   1.4616976400283287E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.8863747355234768     
 Born           1   3.4926755097233426E-002
 Born           2   1.4616976400416460E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8348766142619697     
 Born           1   3.6820691707603929E-002
 Born           2   1.6498452914349751E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9414860958497067     
 Born           1   3.4926755097194749E-002
 Born           2   1.4616976400331380E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.8863747355246270     
 Born           1   3.4926755097231199E-002
 Born           2   1.4616976400875381E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4180921841295162     
 Born           1   3.4926755097196699E-002
 Born           2   1.4616976400272838E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9448886585373852     
 Born           1   3.6820691707601987E-002
 Born           2   1.6498452914668176E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   334.23732145210982     
 Born           1   9.5077142644044762E-003
 Born           2   1.0894107057422017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   320.34038134446183     
 Born           1   3.5532093483508269E-002
 Born           2   1.6112948191724039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8144234972108415     
 Born           1   3.3680411100942186E-002
 Born           2   1.4264956369424860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3080233216342401     
 Born           1   3.3680411100964106E-002
 Born           2   1.4264956369574444E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6321631036164197     
 Born           1   3.3680411100944836E-002
 Born           2   1.4264956369050322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8177396261508036     
 Born           1   3.5532093483514625E-002
 Born           2   1.6112948191438072E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6183137228796705     
 Born           1   3.3680411100977727E-002
 Born           2   1.4264956369631555E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6321631036157962     
 Born           1   3.3680411100967797E-002
 Born           2   1.4264956369483336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6147804204581675     
 Born           1   3.5532093483515811E-002
 Born           2   1.6112948191173467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8144234972109197     
 Born           1   3.3680411100935184E-002
 Born           2   1.4264956369082268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6321631036169215     
 Born           1   3.3680411100971530E-002
 Born           2   1.4264956369196372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3080233216336401     
 Born           1   3.3680411100936634E-002
 Born           2   1.4264956369274343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8177396261508911     
 Born           1   3.5532093483514986E-002
 Born           2   1.6112948191168480E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   416.26934685675724     
 Born           1   9.5077142644044762E-003
 Born           2   1.0894107057422017E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.34038134446183     
 Born           1   3.5532093483508269E-002
 Born           2   1.6112948191724039E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.8144234972108415     
 Born           1   3.3680411100942186E-002
 Born           2   1.4264956369424860E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.3080233216342401     
 Born           1   3.3680411100964106E-002
 Born           2   1.4264956369574444E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.6321631036164197     
 Born           1   3.3680411100944836E-002
 Born           2   1.4264956369050322E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.8177396261508036     
 Born           1   3.5532093483514625E-002
 Born           2   1.6112948191438072E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.6183137228796705     
 Born           1   3.3680411100977727E-002
 Born           2   1.4264956369631555E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.6321631036157962     
 Born           1   3.3680411100967797E-002
 Born           2   1.4264956369483336E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.6147804204581675     
 Born           1   3.5532093483515811E-002
 Born           2   1.6112948191173467E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.8144234972109197     
 Born           1   3.3680411100935184E-002
 Born           2   1.4264956369082268E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.6321631036169215     
 Born           1   3.3680411100971530E-002
 Born           2   1.4264956369196372E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.3080233216336401     
 Born           1   3.3680411100936634E-002
 Born           2   1.4264956369274343E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.8177396261508911     
 Born           1   3.5532093483514986E-002
 Born           2   1.6112948191168480E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   323.41712660562996     
 Born           1   9.4965915528474904E-003
 Born           2   1.0859573926086312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   313.57183924012384     
 Born           1   3.4587189710918530E-002
 Born           2   1.5818956460061500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7205435605905723     
 Born           1   3.2768185695710002E-002
 Born           2   1.3997374012461966E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2266908262709917     
 Born           1   3.2768185695740061E-002
 Born           2   1.3997374011403264E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4443378027020453     
 Born           1   3.2768185695709648E-002
 Born           2   1.3997374012228274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7237942624733482     
 Born           1   3.4587189710919723E-002
 Born           2   1.5818956459727075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4556189107100952     
 Born           1   3.2768185695740318E-002
 Born           2   1.3997374011343635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4443378027014324     
 Born           1   3.2768185695744134E-002
 Born           2   1.3997374011314880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4521461749236906     
 Born           1   3.4587189710916254E-002
 Born           2   1.5818956459835644E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7205435605906412     
 Born           1   3.2768185695703056E-002
 Born           2   1.3997374012837612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4443378027025391     
 Born           1   3.2768185695736377E-002
 Born           2   1.3997374012063090E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2266908262703904     
 Born           1   3.2768185695708218E-002
 Born           2   1.3997374012721973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7237942624734308     
 Born           1   3.4587189710920854E-002
 Born           2   1.5818956459709671E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.75785119680467     
 Born           1   9.4965915528474904E-003
 Born           2   1.0859573926086312E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   313.57183924012384     
 Born           1   3.4587189710918530E-002
 Born           2   1.5818956460061500E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7205435605905723     
 Born           1   3.2768185695710002E-002
 Born           2   1.3997374012461966E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2266908262709917     
 Born           1   3.2768185695740061E-002
 Born           2   1.3997374011403264E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.4443378027020453     
 Born           1   3.2768185695709648E-002
 Born           2   1.3997374012228274E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7237942624733482     
 Born           1   3.4587189710919723E-002
 Born           2   1.5818956459727075E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.4556189107100952     
 Born           1   3.2768185695740318E-002
 Born           2   1.3997374011343635E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.4443378027014324     
 Born           1   3.2768185695744134E-002
 Born           2   1.3997374011314880E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.4521461749236906     
 Born           1   3.4587189710916254E-002
 Born           2   1.5818956459835644E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7205435605906412     
 Born           1   3.2768185695703056E-002
 Born           2   1.3997374012837612E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.4443378027025391     
 Born           1   3.2768185695736377E-002
 Born           2   1.3997374012063090E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2266908262703904     
 Born           1   3.2768185695708218E-002
 Born           2   1.3997374012721973E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7237942624734308     
 Born           1   3.4587189710920854E-002
 Born           2   1.5818956459709671E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.23157104534425     
 Born           1   9.4910689657185573E-003
 Born           2   1.0843779783648891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   309.69067737457510     
 Born           1   3.4045483159843876E-002
 Born           2   1.5646665159989073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6664870398580582     
 Born           1   3.2245781224690510E-002
 Born           2   1.3840837002449121E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1798564320720493     
 Born           1   3.2245781224730985E-002
 Born           2   1.3840837002205113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3361865709380627     
 Born           1   3.2245781224696755E-002
 Born           2   1.3840837002112639E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6696995517866950     
 Born           1   3.4045483159848011E-002
 Born           2   1.5646665159536703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3619321287905901     
 Born           1   3.2245781224729285E-002
 Born           2   1.3840837002594114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3361865709374658     
 Born           1   3.2245781224728313E-002
 Born           2   1.3840837002565982E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3584951106200753     
 Born           1   3.4045483159844070E-002
 Born           2   1.5646665159829349E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6664870398581328     
 Born           1   3.2245781224697040E-002
 Born           2   1.3840837002484753E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3361865709385583     
 Born           1   3.2245781224719966E-002
 Born           2   1.3840837002507904E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1798564320714524     
 Born           1   3.2245781224689650E-002
 Born           2   1.3840837001898571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6696995517867785     
 Born           1   3.4045483159845701E-002
 Born           2   1.5646665159657619E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.92267791618838     
 Born           1   9.4910689657185573E-003
 Born           2   1.0843779783648891E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   309.69067737457510     
 Born           1   3.4045483159843876E-002
 Born           2   1.5646665159989073E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.6664870398580582     
 Born           1   3.2245781224690510E-002
 Born           2   1.3840837002449121E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.1798564320720493     
 Born           1   3.2245781224730985E-002
 Born           2   1.3840837002205113E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.3361865709380627     
 Born           1   3.2245781224696755E-002
 Born           2   1.3840837002112639E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.6696995517866950     
 Born           1   3.4045483159848011E-002
 Born           2   1.5646665159536703E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.3619321287905901     
 Born           1   3.2245781224729285E-002
 Born           2   1.3840837002594114E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.3361865709374658     
 Born           1   3.2245781224728313E-002
 Born           2   1.3840837002565982E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.3584951106200753     
 Born           1   3.4045483159844070E-002
 Born           2   1.5646665159829349E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.6664870398581328     
 Born           1   3.2245781224697040E-002
 Born           2   1.3840837002484753E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.3361865709385583     
 Born           1   3.2245781224719966E-002
 Born           2   1.3840837002507904E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.1798564320714524     
 Born           1   3.2245781224689650E-002
 Born           2   1.3840837001898571E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.6696995517867785     
 Born           1   3.4045483159845701E-002
 Born           2   1.5646665159657619E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   315.43428599959981     
 Born           1   9.4739340536977579E-003
 Born           2   1.0803954759850605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.67582434125131     
 Born           1   3.1951961034138554E-002
 Born           2   1.4958685948471441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4561710933656569     
 Born           1   3.0230264057461109E-002
 Born           2   1.3217359210457891E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9976231547465320     
 Born           1   3.0230264057483091E-002
 Born           2   1.3217359211453917E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9154030397122597     
 Born           1   3.0230264057461490E-002
 Born           2   1.3217359210250670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4592319683466184     
 Born           1   3.1951961034139525E-002
 Born           2   1.4958685949306865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9973907183598234     
 Born           1   3.0230264057483910E-002
 Born           2   1.3217359211322878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9154030397117001     
 Born           1   3.0230264057486744E-002
 Born           2   1.3217359211387832E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9940976435791589     
 Born           1   3.1951961034131289E-002
 Born           2   1.4958685949596458E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4561710933657319     
 Born           1   3.0230264057460071E-002
 Born           2   1.3217359210215284E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9154030397127482     
 Born           1   3.0230264057479410E-002
 Born           2   1.3217359211359662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9976231547459773     
 Born           1   3.0230264057459735E-002
 Born           2   1.3217359210509108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4592319683467032     
 Born           1   3.1951961034139907E-002
 Born           2   1.4958685949228767E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   410.83763732589676     
 Born           1   9.4739340536977579E-003
 Born           2   1.0803954759850605E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   294.67582434125131     
 Born           1   3.1951961034138554E-002
 Born           2   1.4958685948471441E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.4561710933656569     
 Born           1   3.0230264057461109E-002
 Born           2   1.3217359210457891E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9976231547465320     
 Born           1   3.0230264057483091E-002
 Born           2   1.3217359211453917E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.9154030397122597     
 Born           1   3.0230264057461490E-002
 Born           2   1.3217359210250670E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.4592319683466184     
 Born           1   3.1951961034139525E-002
 Born           2   1.4958685949306865E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.9973907183598234     
 Born           1   3.0230264057483910E-002
 Born           2   1.3217359211322878E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.9154030397117001     
 Born           1   3.0230264057486744E-002
 Born           2   1.3217359211387832E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.9940976435791589     
 Born           1   3.1951961034131289E-002
 Born           2   1.4958685949596458E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.4561710933657319     
 Born           1   3.0230264057460071E-002
 Born           2   1.3217359210215284E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.9154030397127482     
 Born           1   3.0230264057479410E-002
 Born           2   1.3217359211359662E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9976231547459773     
 Born           1   3.0230264057459735E-002
 Born           2   1.3217359210509108E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.4592319683467032     
 Born           1   3.1951961034139907E-002
 Born           2   1.4958685949228767E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   309.23154801808295     
 Born           1   9.4386405107589107E-003
 Born           2   1.0815219061643946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   245.02397110524853     
 Born           1   2.5075053091179116E-002
 Born           2   1.2509970621221765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7529209092797271     
 Born           1   2.3640459082191714E-002
 Born           2   1.1011104852154234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3881359717470105     
 Born           1   2.3640459082217419E-002
 Born           2   1.1011104852452591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5083693106989742     
 Born           1   2.3640459082192204E-002
 Born           2   1.1011104852134131E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7554484277166718     
 Born           1   2.5075053091182731E-002
 Born           2   1.2509970621013130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7781243151404897     
 Born           1   2.3640459082218686E-002
 Born           2   1.1011104852186773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5083693106985372     
 Born           1   2.3640459082218245E-002
 Born           2   1.1011104852355119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7753554347792617     
 Born           1   2.5075053091179737E-002
 Born           2   1.2509970620989909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7529209092797866     
 Born           1   2.3640459082195447E-002
 Born           2   1.1011104851839156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5083693106993774     
 Born           1   2.3640459082221701E-002
 Born           2   1.1011104851169750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3881359717465473     
 Born           1   2.3640459082191513E-002
 Born           2   1.1011104851846047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7554484277167397     
 Born           1   2.5075053091184799E-002
 Born           2   1.2509970620882394E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   401.01104953862404     
 Born           1   9.4386405107589107E-003
 Born           2   1.0815219061643946E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   245.02397110524853     
 Born           1   2.5075053091179116E-002
 Born           2   1.2509970621221765E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7529209092797271     
 Born           1   2.3640459082191714E-002
 Born           2   1.1011104852154234E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3881359717470105     
 Born           1   2.3640459082217419E-002
 Born           2   1.1011104852452591E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5083693106989742     
 Born           1   2.3640459082192204E-002
 Born           2   1.1011104852134131E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7554484277166718     
 Born           1   2.5075053091182731E-002
 Born           2   1.2509970621013130E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7781243151404897     
 Born           1   2.3640459082218686E-002
 Born           2   1.1011104852186773E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5083693106985372     
 Born           1   2.3640459082218245E-002
 Born           2   1.1011104852355119E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7753554347792617     
 Born           1   2.5075053091179737E-002
 Born           2   1.2509970620989909E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7529209092797866     
 Born           1   2.3640459082195447E-002
 Born           2   1.1011104851839156E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5083693106993774     
 Born           1   2.3640459082221701E-002
 Born           2   1.1011104851169750E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3881359717465473     
 Born           1   2.3640459082191513E-002
 Born           2   1.1011104851846047E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7554484277167397     
 Born           1   2.5075053091184799E-002
 Born           2   1.2509970620882394E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   252.91894144118314     
 Born           1   9.4058355944169805E-003
 Born           2   1.0919768484914056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   200.98041488633186     
 Born           1   1.9066394884438571E-002
 Born           2   1.0181534929861763E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1248516759971747     
 Born           1   1.7918755055383699E-002
 Born           2   8.9243615911469611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8436643168995750     
 Born           1   1.7918755055399783E-002
 Born           2   8.9243615911653736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2517274289127149     
 Born           1   1.7918755055382211E-002
 Born           2   8.9243615910999271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1268757841421437     
 Born           1   1.9066394884439071E-002
 Born           2   1.0181534929623336E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6888771325987300     
 Born           1   1.7918755055398673E-002
 Born           2   8.9243615911463811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2517274289123712     
 Born           1   1.7918755055399582E-002
 Born           2   8.9243615909980880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6866204658205013     
 Born           1   1.9066394884435602E-002
 Born           2   1.0181534929846302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1248516759972205     
 Born           1   1.7918755055380080E-002
 Born           2   8.9243615915802680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2517274289130444     
 Born           1   1.7918755055399957E-002
 Born           2   8.9243615914161618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8436643168991931     
 Born           1   1.7918755055379501E-002
 Born           2   8.9243615914900244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1268757841421926     
 Born           1   1.9066394884437954E-002
 Born           2   1.0181534929945054E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   391.06731043375794     
 Born           1   9.4058355944169805E-003
 Born           2   1.0919768484914056E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.98041488633186     
 Born           1   1.9066394884438571E-002
 Born           2   1.0181534929861763E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1248516759971747     
 Born           1   1.7918755055383699E-002
 Born           2   8.9243615911469611E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8436643168995750     
 Born           1   1.7918755055399783E-002
 Born           2   8.9243615911653736E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2517274289127149     
 Born           1   1.7918755055382211E-002
 Born           2   8.9243615910999271E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1268757841421437     
 Born           1   1.9066394884439071E-002
 Born           2   1.0181534929623336E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.6888771325987300     
 Born           1   1.7918755055398673E-002
 Born           2   8.9243615911463811E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2517274289123712     
 Born           1   1.7918755055399582E-002
 Born           2   8.9243615909980880E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.6866204658205013     
 Born           1   1.9066394884435602E-002
 Born           2   1.0181534929846302E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1248516759972205     
 Born           1   1.7918755055380080E-002
 Born           2   8.9243615915802680E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2517274289130444     
 Born           1   1.7918755055399957E-002
 Born           2   8.9243615914161618E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8436643168991931     
 Born           1   1.7918755055379501E-002
 Born           2   8.9243615914900244E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1268757841421926     
 Born           1   1.9066394884437954E-002
 Born           2   1.0181534929945054E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   198.85465379984748     
 Born           1   9.3239680679918519E-003
 Born           2   1.0772903395043547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   203.27544856282097     
 Born           1   1.8107159860066925E-002
 Born           2   1.0043778240572276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0423721175277136     
 Born           1   1.6960759629286660E-002
 Born           2   8.7897247400395284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7723243625759602     
 Born           1   1.6960759629311303E-002
 Born           2   8.7897247399924768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0867376201687140     
 Born           1   1.6960759629286188E-002
 Born           2   8.7897247405038272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0443655332829596     
 Born           1   1.8107159860067220E-002
 Born           2   1.0043778240519308E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5462137488867493     
 Born           1   1.6960759629312538E-002
 Born           2   8.7897247398198040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0867376201683809     
 Born           1   1.6960759629311106E-002
 Born           2   8.7897247400748246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5439672553431785     
 Born           1   1.8107159860065041E-002
 Born           2   1.0043778240810043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0423721175277612     
 Born           1   1.6960759629288946E-002
 Born           2   8.7897247403667501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0867376201690577     
 Born           1   1.6960759629309017E-002
 Born           2   8.7897247400207148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7723243625755776     
 Born           1   1.6960759629287135E-002
 Born           2   8.7897247402003115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0443655332830106     
 Born           1   1.8107159860067539E-002
 Born           2   1.0043778240574241E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   387.03080593951512     
 Born           1   9.3239680679918519E-003
 Born           2   1.0772903395043547E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   203.27544856282097     
 Born           1   1.8107159860066925E-002
 Born           2   1.0043778240572276E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.0423721175277136     
 Born           1   1.6960759629286660E-002
 Born           2   8.7897247400395284E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.7723243625759602     
 Born           1   1.6960759629311303E-002
 Born           2   8.7897247399924768E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.0867376201687140     
 Born           1   1.6960759629286188E-002
 Born           2   8.7897247405038272E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.0443655332829596     
 Born           1   1.8107159860067220E-002
 Born           2   1.0043778240519308E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.5462137488867493     
 Born           1   1.6960759629312538E-002
 Born           2   8.7897247398198040E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.0867376201683809     
 Born           1   1.6960759629311106E-002
 Born           2   8.7897247400748246E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.5439672553431785     
 Born           1   1.8107159860065041E-002
 Born           2   1.0043778240810043E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.0423721175277612     
 Born           1   1.6960759629288946E-002
 Born           2   8.7897247403667501E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.0867376201690577     
 Born           1   1.6960759629309017E-002
 Born           2   8.7897247400207148E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.7723243625755776     
 Born           1   1.6960759629287135E-002
 Born           2   8.7897247402003115E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.0443655332830106     
 Born           1   1.8107159860067539E-002
 Born           2   1.0043778240574241E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   197.94999724367375     
 Born           1   9.1860214292665641E-003
 Born           2   1.0439152653385832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   227.00919676153896     
 Born           1   1.8611622428671908E-002
 Born           2   1.0774839911386851E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1366491559531098     
 Born           1   1.7334195094031491E-002
 Born           2   9.4194948612849215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8544274053052952     
 Born           1   1.7334195094054983E-002
 Born           2   9.4194948617813248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2754485953503014     
 Born           1   1.7334195094032900E-002
 Born           2   9.4194948611742542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1387994654273741     
 Born           1   1.8611622428671742E-002
 Born           2   1.0774839911632574E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7105949970276968     
 Born           1   1.7334195094057300E-002
 Born           2   9.4194948615584142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2754485953499408     
 Born           1   1.7334195094056062E-002
 Born           2   9.4194948614536057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7081404431085874     
 Born           1   1.8611622428674399E-002
 Born           2   1.0774839911467493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1366491559531604     
 Born           1   1.7334195094028507E-002
 Born           2   9.4194948623372494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2754485953506887     
 Born           1   1.7334195094053872E-002
 Born           2   9.4194948619637472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8544274053048833     
 Born           1   1.7334195094031172E-002
 Born           2   9.4194948612888138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1387994654274149     
 Born           1   1.8611622428675097E-002
 Born           2   1.0774839911408300E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   383.78885257644396     
 Born           1   9.1860214292665641E-003
 Born           2   1.0439152653385832E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   227.00919676153896     
 Born           1   1.8611622428671908E-002
 Born           2   1.0774839911386851E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1366491559531098     
 Born           1   1.7334195094031491E-002
 Born           2   9.4194948612849215E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.8544274053052952     
 Born           1   1.7334195094054983E-002
 Born           2   9.4194948617813248E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.2754485953503014     
 Born           1   1.7334195094032900E-002
 Born           2   9.4194948611742542E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.1387994654273741     
 Born           1   1.8611622428671742E-002
 Born           2   1.0774839911632574E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.7105949970276968     
 Born           1   1.7334195094057300E-002
 Born           2   9.4194948615584142E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.2754485953499408     
 Born           1   1.7334195094056062E-002
 Born           2   9.4194948614536057E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.7081404431085874     
 Born           1   1.8611622428674399E-002
 Born           2   1.0774839911467493E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1366491559531604     
 Born           1   1.7334195094028507E-002
 Born           2   9.4194948623372494E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.2754485953506887     
 Born           1   1.7334195094053872E-002
 Born           2   9.4194948619637472E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.8544274053048833     
 Born           1   1.7334195094031172E-002
 Born           2   9.4194948612888138E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.1387994654274149     
 Born           1   1.8611622428675097E-002
 Born           2   1.0774839911408300E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.34185263309260     
 Born           1   9.0615489400177329E-003
 Born           2   1.0133319638073502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   252.33279605765262     
 Born           1   1.9175009086593860E-002
 Born           2   1.1550716563172640E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2394728439134384     
 Born           1   1.7755421286223896E-002
 Born           2   1.0088596284962260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9439565644009174     
 Born           1   1.7755421286251599E-002
 Born           2   1.0088596283834284E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4812633734921601     
 Born           1   1.7755421286222772E-002
 Born           2   1.0088596284766955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417905499952262     
 Born           1   1.9175009086598641E-002
 Born           2   1.1550716562866603E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8898383058881132     
 Born           1   1.7755421286250826E-002
 Born           2   1.0088596284068390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4812633734917853     
 Born           1   1.7755421286248758E-002
 Born           2   1.0088596283803056E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8871628490222490     
 Born           1   1.9175009086603457E-002
 Born           2   1.1550716562483418E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2394728439134814     
 Born           1   1.7755421286223261E-002
 Born           2   1.0088596284324663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4812633734925713     
 Born           1   1.7755421286247065E-002
 Born           2   1.0088596284409197E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9439565644004708     
 Born           1   1.7755421286223573E-002
 Born           2   1.0088596284344998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2417905499952742     
 Born           1   1.9175009086597344E-002
 Born           2   1.1550716563198776E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   380.94804931037612     
 Born           1   9.0615489400177329E-003
 Born           2   1.0133319638073502E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.33279605765262     
 Born           1   1.9175009086593860E-002
 Born           2   1.1550716563172640E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2394728439134384     
 Born           1   1.7755421286223896E-002
 Born           2   1.0088596284962260E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9439565644009174     
 Born           1   1.7755421286251599E-002
 Born           2   1.0088596283834284E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4812633734921601     
 Born           1   1.7755421286222772E-002
 Born           2   1.0088596284766955E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2417905499952262     
 Born           1   1.9175009086598641E-002
 Born           2   1.1550716562866603E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8898383058881132     
 Born           1   1.7755421286250826E-002
 Born           2   1.0088596284068390E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4812633734917853     
 Born           1   1.7755421286248758E-002
 Born           2   1.0088596283803056E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8871628490222490     
 Born           1   1.9175009086603457E-002
 Born           2   1.1550716562483418E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2394728439134814     
 Born           1   1.7755421286223261E-002
 Born           2   1.0088596284324663E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4812633734925713     
 Born           1   1.7755421286247065E-002
 Born           2   1.0088596284409197E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9439565644004708     
 Born           1   1.7755421286223573E-002
 Born           2   1.0088596284344998E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2417905499952742     
 Born           1   1.9175009086597344E-002
 Born           2   1.1550716563198776E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.39604587723525     
 Born           1   8.9547432042152222E-003
 Born           2   9.8674160962412321E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.18633720679321     
 Born           1   1.9769869865424200E-002
 Born           2   1.2332791381932810E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3456446591971694     
 Born           1   1.8204455320136422E-002
 Born           2   1.0763664609023968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0363849695363831     
 Born           1   1.8204455320163643E-002
 Born           2   1.0763664609090331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6937763332489384     
 Born           1   1.8204455320134379E-002
 Born           2   1.0763664609139425E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3481316882614918     
 Born           1   1.9769869865422535E-002
 Born           2   1.2332791382295926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0748803755319054     
 Born           1   1.8204455320161694E-002
 Born           2   1.0763664609072324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6937763332485529     
 Born           1   1.8204455320164119E-002
 Born           2   1.0763664609022621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0719825245525998     
 Born           1   1.9769869865418448E-002
 Born           2   1.2332791382444695E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3456446591972213     
 Born           1   1.8204455320137779E-002
 Born           2   1.0763664609117748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6937763332493958     
 Born           1   1.8204455320168018E-002
 Born           2   1.0763664608784587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0363849695358844     
 Born           1   1.8204455320135420E-002
 Born           2   1.0763664609023750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3481316882615531     
 Born           1   1.9769869865421320E-002
 Born           2   1.2332791382137161E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   378.84435774446746     
 Born           1   8.9547432042152222E-003
 Born           2   9.8674160962412321E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.18633720679321     
 Born           1   1.9769869865424200E-002
 Born           2   1.2332791381932810E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3456446591971694     
 Born           1   1.8204455320136422E-002
 Born           2   1.0763664609023968E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0363849695363831     
 Born           1   1.8204455320163643E-002
 Born           2   1.0763664609090331E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6937763332489384     
 Born           1   1.8204455320134379E-002
 Born           2   1.0763664609139425E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3481316882614918     
 Born           1   1.9769869865422535E-002
 Born           2   1.2332791382295926E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0748803755319054     
 Born           1   1.8204455320161694E-002
 Born           2   1.0763664609072324E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6937763332485529     
 Born           1   1.8204455320164119E-002
 Born           2   1.0763664609022621E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0719825245525998     
 Born           1   1.9769869865418448E-002
 Born           2   1.2332791382444695E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3456446591972213     
 Born           1   1.8204455320137779E-002
 Born           2   1.0763664609117748E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6937763332493958     
 Born           1   1.8204455320168018E-002
 Born           2   1.0763664608784587E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0363849695358844     
 Born           1   1.8204455320135420E-002
 Born           2   1.0763664609023750E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3481316882615531     
 Born           1   1.9769869865421320E-002
 Born           2   1.2332791382137161E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.05932965268715     
 Born           1   8.8695772598225871E-003
 Born           2   9.6535214388428478E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   302.73874240302399     
 Born           1   2.0342497595077259E-002
 Born           2   1.3055676130077293E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4458021956552392     
 Born           1   1.8769948058190180E-002
 Born           2   1.1388108289033239E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1235643726714417     
 Born           1   1.8769948058448890E-002
 Born           2   1.1388108288657104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8942482204611810     
 Born           1   1.8769948058192945E-002
 Born           2   1.1388108288500028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4484460329411655     
 Born           1   2.0342497595086138E-002
 Born           2   1.3055676129193961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2494091537628957     
 Born           1   1.8769948058448348E-002
 Born           2   1.1388108289171662E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8942482204607716     
 Born           1   1.8769948058452252E-002
 Born           2   1.1388108289167059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2463062332624499     
 Born           1   2.0342497595077533E-002
 Born           2   1.3055676129976454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4458021956553044     
 Born           1   1.8769948058190405E-002
 Born           2   1.1388108289271663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8942482204616935     
 Born           1   1.8769948058449958E-002
 Born           2   1.1388108289337572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1235643726709132     
 Born           1   1.8769948058189080E-002
 Born           2   1.1388108289694531E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4484460329412143     
 Born           1   2.0342497595083692E-002
 Born           2   1.3055676129179511E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   377.06430840766478     
 Born           1   8.8695772598225871E-003
 Born           2   9.6535214388428478E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   302.73874240302399     
 Born           1   2.0342497595077259E-002
 Born           2   1.3055676130077293E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4458021956552392     
 Born           1   1.8769948058190180E-002
 Born           2   1.1388108289033239E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1235643726714417     
 Born           1   1.8769948058448890E-002
 Born           2   1.1388108288657104E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8942482204611810     
 Born           1   1.8769948058192945E-002
 Born           2   1.1388108288500028E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4484460329411655     
 Born           1   2.0342497595086138E-002
 Born           2   1.3055676129193961E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2494091537628957     
 Born           1   1.8769948058448348E-002
 Born           2   1.1388108289171662E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8942482204607716     
 Born           1   1.8769948058452252E-002
 Born           2   1.1388108289167059E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2463062332624499     
 Born           1   2.0342497595077533E-002
 Born           2   1.3055676129976454E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4458021956553044     
 Born           1   1.8769948058190405E-002
 Born           2   1.1388108289271663E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8942482204616935     
 Born           1   1.8769948058449958E-002
 Born           2   1.1388108289337572E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1235643726709132     
 Born           1   1.8769948058189080E-002
 Born           2   1.1388108289694531E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4484460329412143     
 Born           1   2.0342497595083692E-002
 Born           2   1.3055676129179511E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   300.50189322957812     
 Born           1   8.8094458883635034E-003
 Born           2   9.5025329046454942E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   323.39222690769594     
 Born           1   2.0812180116284374E-002
 Born           2   1.3628657524441046E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5265138066855477     
 Born           1   1.9491395221327402E-002
 Born           2   1.1883343824123553E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1938085978514938     
 Born           1   1.9491395221600611E-002
 Born           2   1.1883343823209863E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0557958199028441     
 Born           1   1.9491395221326986E-002
 Born           2   1.1883343823874741E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5292820163989003     
 Born           1   2.0812180116285946E-002
 Born           2   1.3628657524285048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3900312992852406     
 Born           1   1.9491395221604681E-002
 Born           2   1.1883343823301595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0557958199024355     
 Born           1   1.9491395221601406E-002
 Born           2   1.1883343823859275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3867663367967804     
 Born           1   2.0812180116289571E-002
 Born           2   1.3628657524174522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5265138066855974     
 Born           1   1.9491395221327257E-002
 Born           2   1.1883343823526406E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0557958199033521     
 Born           1   1.9491395221604344E-002
 Born           2   1.1883343822836476E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1938085978509587     
 Born           1   1.9491395221324658E-002
 Born           2   1.1883343824115767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5292820163989393     
 Born           1   2.0812180116296455E-002
 Born           2   1.3628657524153941E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   375.87043264232193     
 Born           1   8.8094458883635034E-003
 Born           2   9.5025329046454942E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   323.39222690769594     
 Born           1   2.0812180116284374E-002
 Born           2   1.3628657524441046E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5265138066855477     
 Born           1   1.9491395221327402E-002
 Born           2   1.1883343824123553E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1938085978514938     
 Born           1   1.9491395221600611E-002
 Born           2   1.1883343823209863E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0557958199028441     
 Born           1   1.9491395221326986E-002
 Born           2   1.1883343823874741E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5292820163989003     
 Born           1   2.0812180116285946E-002
 Born           2   1.3628657524285048E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3900312992852406     
 Born           1   1.9491395221604681E-002
 Born           2   1.1883343823301595E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0557958199024355     
 Born           1   1.9491395221601406E-002
 Born           2   1.1883343823859275E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3867663367967804     
 Born           1   2.0812180116289571E-002
 Born           2   1.3628657524174522E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5265138066855974     
 Born           1   1.9491395221327257E-002
 Born           2   1.1883343823526406E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0557958199033521     
 Born           1   1.9491395221604344E-002
 Born           2   1.1883343822836476E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1938085978509587     
 Born           1   1.9491395221324658E-002
 Born           2   1.1883343824115767E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5292820163989393     
 Born           1   2.0812180116296455E-002
 Born           2   1.3628657524153941E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   322.11490058758972     
 Born           1   8.7768112341188326E-003
 Born           2   9.4227472292784618E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   337.24977373522796     
 Born           1   2.1087290057505214E-002
 Born           2   1.3954002790466725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5730004594088629     
 Born           1   1.9903737231967217E-002
 Born           2   1.2164657178062463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2342617317218796     
 Born           1   1.9903737232260937E-002
 Born           2   1.2164657176943945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1488397108568549     
 Born           1   1.9903737231969088E-002
 Born           2   1.2164657177980835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5758392518175581     
 Born           1   2.1087290057512895E-002
 Born           2   1.3954002790620367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4710128401813822     
 Born           1   1.9903737232261316E-002
 Born           2   1.2164657176927274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1488397108564117     
 Born           1   1.9903737232266686E-002
 Born           2   1.2164657176938728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4676562289922543     
 Born           1   2.1087290057513065E-002
 Born           2   1.3954002790648196E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5730004594089046     
 Born           1   1.9903737231965851E-002
 Born           2   1.2164657177890711E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1488397108573754     
 Born           1   1.9903737232260781E-002
 Born           2   1.2164657176981409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2342617317213156     
 Born           1   1.9903737231963245E-002
 Born           2   1.2164657177812301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5758392518175874     
 Born           1   2.1087290057511674E-002
 Born           2   1.3954002790784721E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   375.41248368155283     
 Born           1   8.7768112341188326E-003
 Born           2   9.4227472292784618E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   337.24977373522796     
 Born           1   2.1087290057505214E-002
 Born           2   1.3954002790466725E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5730004594088629     
 Born           1   1.9903737231967217E-002
 Born           2   1.2164657178062463E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2342617317218796     
 Born           1   1.9903737232260937E-002
 Born           2   1.2164657176943945E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1488397108568549     
 Born           1   1.9903737231969088E-002
 Born           2   1.2164657177980835E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5758392518175581     
 Born           1   2.1087290057512895E-002
 Born           2   1.3954002790620367E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4710128401813822     
 Born           1   1.9903737232261316E-002
 Born           2   1.2164657176927274E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1488397108564117     
 Born           1   1.9903737232266686E-002
 Born           2   1.2164657176938728E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4676562289922543     
 Born           1   2.1087290057513065E-002
 Born           2   1.3954002790648196E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5730004594089046     
 Born           1   1.9903737231965851E-002
 Born           2   1.2164657177890711E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1488397108573754     
 Born           1   1.9903737232260781E-002
 Born           2   1.2164657176981409E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2342617317213156     
 Born           1   1.9903737231963245E-002
 Born           2   1.2164657177812301E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5758392518175874     
 Born           1   2.1087290057511674E-002
 Born           2   1.3954002790784721E-004
 end RHOVAL
10.11.2023 12:22:56:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:56:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.89092003
          p =  0.92511012
          d =  9.99267593
          ns   9.99267593
          -------------------
          TOT 11.80464157
   ==========================
      2   s =  0.70944943
          p =  0.69360211
          d =  9.56237240
          ns   9.56237240
          -------------------
          TOT 10.96035668
   ==========================
      3   s =  0.70946121
          p =  0.69361870
          d =  9.56236870
          ns   9.56236870
          -------------------
          TOT 10.96038049
   ==========================
      4   s =  0.70946121
          p =  0.69361870
          d =  9.56236870
          ns   9.56236870
          -------------------
          TOT 10.96038049
   ==========================
      5   s =  0.70946121
          p =  0.69361870
          d =  9.56236870
          ns   9.56236870
          -------------------
          TOT 10.96038049
   ==========================
      6   s =  0.70944943
          p =  0.69360211
          d =  9.56237240
          ns   9.56237240
          -------------------
          TOT 10.96035668
   ==========================
      7   s =  0.70946121
          p =  0.69361870
          d =  9.56236870
          ns   9.56236870
          -------------------
          TOT 10.96038049
   ==========================
      8   s =  0.70946121
          p =  0.69361870
          d =  9.56236870
          ns   9.56236870
          -------------------
          TOT 10.96038049
   ==========================
      9   s =  0.70944943
          p =  0.69360211
          d =  9.56237240
          ns   9.56237240
          -------------------
          TOT 10.96035668
   ==========================
     10   s =  0.70946121
          p =  0.69361870
          d =  9.56236870
          ns   9.56236870
          -------------------
          TOT 10.96038049
   ==========================
     11   s =  0.70946121
          p =  0.69361870
          d =  9.56236870
          ns   9.56236870
          -------------------
          TOT 10.96038049
   ==========================
     12   s =  0.70946121
          p =  0.69361870
          d =  9.56236870
          ns   9.56236870
          -------------------
          TOT 10.96038049
   ==========================
     13   s =  0.70944943
          p =  0.69360211
          d =  9.56237240
          ns   9.56237240
          -------------------
          TOT 10.96035668

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

10.11.2023 12:22:56:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:22:56:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:56:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:56:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.804642
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.195358

  Atom    2 charge in wigner seitz cell =   28.960357
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039643

  Atom    3 charge in wigner seitz cell =   28.960380
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039620

  Atom    4 charge in wigner seitz cell =   28.960380
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039620

  Atom    5 charge in wigner seitz cell =   28.960380
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039620

  Atom    6 charge in wigner seitz cell =   28.960357
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039643

  Atom    7 charge in wigner seitz cell =   28.960380
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039620

  Atom    8 charge in wigner seitz cell =   28.960380
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039620

  Atom    9 charge in wigner seitz cell =   28.960357
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039643

  Atom   10 charge in wigner seitz cell =   28.960380
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039620

  Atom   11 charge in wigner seitz cell =   28.960380
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039620

  Atom   12 charge in wigner seitz cell =   28.960380
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039620

  Atom   13 charge in wigner seitz cell =   28.960357
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.039643

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:22:56:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:56:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:56:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:56:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:22:56:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:56:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:56:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:56:  >>>>>>>>>>>>>>>>>>>>> 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 12:22:57:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:57:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:57:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:57:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:57:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:57:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  4.3058D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.8891D-02
      rms-error for atom  2 :v+ + v- =  3.9278D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  7.3978D-02
      rms-error for atom  3 :v+ + v- =  3.9273D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  7.3977D-02
      rms-error for atom  4 :v+ + v- =  3.9273D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  7.3977D-02
      rms-error for atom  5 :v+ + v- =  3.9273D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  7.3977D-02
      rms-error for atom  6 :v+ + v- =  3.9278D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  7.3978D-02
      rms-error for atom  7 :v+ + v- =  3.9273D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  7.3977D-02
      rms-error for atom  8 :v+ + v- =  3.9273D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  7.3977D-02
      rms-error for atom  9 :v+ + v- =  3.9278D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  7.3978D-02
      rms-error for atom 10 :v+ + v- =  3.9273D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  7.3977D-02
      rms-error for atom 11 :v+ + v- =  3.9273D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  7.3977D-02
      rms-error for atom 12 :v+ + v- =  3.9273D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  7.3977D-02
      rms-error for atom 13 :v+ + v- =  3.9278D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  7.3978D-02
      ITERATION   2 average rms-error : v+ + v- =  8.4243D-02
10.11.2023 12:22:57:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:57:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.2596127166141174E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   6.7554022357254454E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.5526450565714299E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.7606201560458583E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.7293456328057735E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.2956663187753092E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.1965580856813361E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   4.5693792963575675E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.2913647202374175E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.1695412904491250E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   9.9509891887441886E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   7.3243431831447587E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.0624444969020562E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   2.1385974962314434E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.3820323993045505E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.0072199225431562E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   3.6997043347564464E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.1894272679698558E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.0441916925927073E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.1321693991587400E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   3.3240246091507394E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.9605543188524223E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.8520059694982091E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   9.7408713295466924E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   3.8131952298333006E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.7918083928293109E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   8.7127828438521293E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   8.1013788909054504E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   7.3227886487391819E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.0904632504715642E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   7.3227886487418176E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   5.5700970245465249E-018
 cutting pot. ispin           1 iatom           2 ilm          16 rms   8.7127828438448229E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.0327212556153122E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.3578908699264085E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.2645604534624979E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.0232469868044038E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   9.0486658556196032E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.0255996578674559E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   6.2445907393359419E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.5431921575370477E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.9113538845776602E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.4791613142913468E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.9785020772813908E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.7698840251411026E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   8.3847827137111479E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   9.2225545196238651E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.5458209526796068E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.1725380667195608E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   8.5170176186872952E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.9680613709973373E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.7454125475481702E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.1750482163651552E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.3764128793014641E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1535911342776750E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.8591401690356152E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.0535322285628124E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.1578750532957568E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.1954276467864241E-016
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.9785020772739077E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.1316464364893981E-016
 cutting pot. ispin           1 iatom           4 ilm          10 rms   8.5170176186868626E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   9.2770491348823557E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.5458209526801457E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.9121816257870685E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.1725380667133191E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.0536337777629616E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.8124079878284214E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.0535322285693409E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.1105152670321787E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1535911343303302E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.3021695344452118E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.8591401690349392E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.5655255026003087E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.0197321542058207E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   8.6220379205735131E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.4141262800287287E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.9785020772817660E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.0574176201685325E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.3658776878067553E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   8.8305375163037895E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.5458209526793499E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.1725380667194253E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   8.5170176186859931E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.9013107449680941E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.7809040781821873E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.6802462693754496E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.4035700789382037E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1535911342777057E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.8591401690353306E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.0535322285628070E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.3884021671057389E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.7279352534802025E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.4940020826137244E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.2795563308589945E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   8.7127828438514463E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.9448025199535501E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   7.3227886487385976E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.1668186809769864E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   7.3227886487415629E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   6.6576196079978777E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   8.7127828438448294E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.0246315701827993E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.0624611306681150E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.2645604534624844E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.1304364940546433E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   9.4250567469407203E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.8659462340377877E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.5870620219114992E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   7.2463357435688031E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   6.9365409384984188E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.9785020772762918E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.5284679641397040E-016
 cutting pot. ispin           1 iatom           7 ilm          10 rms   8.5170176186859985E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.7049848559153995E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.5458209526802508E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   9.5987890822278784E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.1725380667132421E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   9.9030559975450071E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.6013716748144286E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.0535322285693203E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   9.3996045264348450E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1535911343303946E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.5252799018230562E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.8591401690348779E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.7326430849832460E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   9.4874044537753209E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.0545680278450949E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.9785020772749583E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.7683742756708921E-017
 cutting pot. ispin           1 iatom           8 ilm          10 rms   8.5170176186868366E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.0056030344701530E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.5458209526800199E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   7.1928860047025269E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.1725380667117188E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   8.5035789416000605E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.2459583864365415E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.0535322285692732E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.9360532479176360E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1535911343302968E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.4278309122941305E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.8591401690342366E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   8.0636100556425494E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   7.5728316754434027E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.5394307765884062E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.5122632254950246E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   5.7031336735999107E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   8.7127828438522713E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.3742446592830644E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   7.3227886487393749E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   8.2940952750667836E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   7.3227886487409611E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.0580455275671090E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   8.7127828438442005E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.0282021340270287E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   3.2810270345285347E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.2645604534624936E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.3776302699977343E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.1130893789476063E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.5103984047528809E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   5.9966027456773935E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.1393649320779669E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   5.0870790151565098E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1408557365261426E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.9785020772822918E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.4844214084222801E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   6.5713333433985845E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   6.0496797295619051E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.5458209526792826E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.1725380667181687E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   8.5170176186860841E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.9254972119269836E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.2166673717840827E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.4301185158036673E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.7941048936187855E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1535911342777199E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.8591401690348102E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.0535322285628650E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1379663286692069E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.6119489617086349E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.9785020772774443E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.7935033624145913E-017
 cutting pot. ispin           1 iatom          11 ilm          10 rms   8.5170176186858413E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.1274165586202098E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.5458209526800069E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   6.1723363793430755E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.1725380667115616E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.1595948148449156E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.1635771064031457E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.0535322285692032E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   9.0149326485673530E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1535911343303284E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.0673006308388864E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.8591401690342523E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   7.5036180017282921E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   5.3770460937625133E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.2917115943803824E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.7591670560352575E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.9785020772831570E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   6.5249642591077544E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.0844180866598845E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.4979400297812316E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.5458209526791786E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.1725380667180126E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   8.5170176186858966E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.1151826606894358E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   9.3266605922363964E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.2254421674553430E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.9330797287820789E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1535911342777259E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.8591401690348535E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.0535322285628102E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   5.2754432538344576E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.4715684146846032E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.4658026040508891E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.1885832062659288E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   8.7127828438518409E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.0642058936567667E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   7.3227886487389640E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.2099909946784866E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   7.3227886487411790E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5306715316369388E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   8.7127828438446006E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.0214752990531684E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   3.1862873608813609E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.2645604534624540E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.2035921471374039E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   9.1655100504410474E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.0867267317071563E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.0186638338420733E-017
10.11.2023 12:22:57:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:57:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:22:57:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:22:57:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1585.30996858 p =  -473.53032924

       valence  contribution :  s =    -0.41550818 p =    -0.26877231
                                d =    -5.64831535
                                ns      0.00166267
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2065.17123098
                                   band energy per atom :   -6.3309331705

     coulomb  contribution :   0   1548.08279561  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00014325
     --------------------------------------------------------------------
     tot. coulomb contribution :   1548.08293886

     ex.-cor. contribution :   0   -138.13605459  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00214888
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.13390570

     eff. pot. contribution     :  -2936.42987943
     total double counting contribution                 :  -1526.48084627

   Total contribution of atom  1 = -3591.65207726
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78586620 p =  -430.12984399

       valence  contribution :  s =    -0.27863082 p =    -0.19272159
                                d =    -1.89915034
                                ns      0.00185895
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28435399
                                   band energy per atom :   -2.3686438037

     coulomb  contribution :   0   1426.08189641  1     -0.00035962
                               2      0.00000540  3      0.00000920
                               4      0.00016820
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08171959

     ex.-cor. contribution :   0   -130.25455935  1     -0.00005848
                               2     -0.00000647  3      0.00000042
                               4      0.00247546
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214843

     eff. pot. contribution     :  -2703.02020333
     total double counting contribution                 :  -1407.19063217

   Total contribution of atom  2 = -3309.47498616
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78585660 p =  -430.12982678

       valence  contribution :  s =    -0.27864125 p =    -0.19272632
                                d =    -1.89915019
                                ns      0.00185924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28434190
                                   band energy per atom :   -2.3686585173

     coulomb  contribution :   0   1426.08172832  1     -0.00035971
                               2      0.00000552  3      0.00000918
                               4      0.00016822
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08155152

     ex.-cor. contribution :   0   -130.25455154  1     -0.00005854
                               2     -0.00000650  3      0.00000042
                               4      0.00247588
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214028

     eff. pot. contribution     :  -2703.02009213
     total double counting contribution                 :  -1407.19068090

   Total contribution of atom  3 = -3309.47502280
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78585660 p =  -430.12982678

       valence  contribution :  s =    -0.27864125 p =    -0.19272632
                                d =    -1.89915019
                                ns      0.00185924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28434190
                                   band energy per atom :   -2.3686585173

     coulomb  contribution :   0   1426.08172832  1     -0.00035971
                               2      0.00000552  3      0.00000918
                               4      0.00016822
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08155152

     ex.-cor. contribution :   0   -130.25455154  1     -0.00005854
                               2     -0.00000650  3      0.00000042
                               4      0.00247588
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214028

     eff. pot. contribution     :  -2703.02009213
     total double counting contribution                 :  -1407.19068090

   Total contribution of atom  4 = -3309.47502280
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78585660 p =  -430.12982678

       valence  contribution :  s =    -0.27864125 p =    -0.19272632
                                d =    -1.89915019
                                ns      0.00185924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28434190
                                   band energy per atom :   -2.3686585173

     coulomb  contribution :   0   1426.08172832  1     -0.00035971
                               2      0.00000552  3      0.00000918
                               4      0.00016822
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08155152

     ex.-cor. contribution :   0   -130.25455154  1     -0.00005854
                               2     -0.00000650  3      0.00000042
                               4      0.00247588
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214028

     eff. pot. contribution     :  -2703.02009213
     total double counting contribution                 :  -1407.19068090

   Total contribution of atom  5 = -3309.47502280
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78586620 p =  -430.12984399

       valence  contribution :  s =    -0.27863082 p =    -0.19272159
                                d =    -1.89915034
                                ns      0.00185895
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28435399
                                   band energy per atom :   -2.3686438037

     coulomb  contribution :   0   1426.08189641  1     -0.00035962
                               2      0.00000540  3      0.00000920
                               4      0.00016820
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08171959

     ex.-cor. contribution :   0   -130.25455935  1     -0.00005848
                               2     -0.00000647  3      0.00000042
                               4      0.00247546
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214843

     eff. pot. contribution     :  -2703.02020333
     total double counting contribution                 :  -1407.19063217

   Total contribution of atom  6 = -3309.47498616
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78585660 p =  -430.12982678

       valence  contribution :  s =    -0.27864125 p =    -0.19272632
                                d =    -1.89915019
                                ns      0.00185924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28434190
                                   band energy per atom :   -2.3686585173

     coulomb  contribution :   0   1426.08172832  1     -0.00035971
                               2      0.00000552  3      0.00000918
                               4      0.00016822
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08155152

     ex.-cor. contribution :   0   -130.25455154  1     -0.00005854
                               2     -0.00000650  3      0.00000042
                               4      0.00247588
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214028

     eff. pot. contribution     :  -2703.02009213
     total double counting contribution                 :  -1407.19068090

   Total contribution of atom  7 = -3309.47502280
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78585660 p =  -430.12982678

       valence  contribution :  s =    -0.27864125 p =    -0.19272632
                                d =    -1.89915019
                                ns      0.00185924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28434190
                                   band energy per atom :   -2.3686585173

     coulomb  contribution :   0   1426.08172832  1     -0.00035971
                               2      0.00000552  3      0.00000918
                               4      0.00016822
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08155152

     ex.-cor. contribution :   0   -130.25455154  1     -0.00005854
                               2     -0.00000650  3      0.00000042
                               4      0.00247588
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214028

     eff. pot. contribution     :  -2703.02009213
     total double counting contribution                 :  -1407.19068090

   Total contribution of atom  8 = -3309.47502280
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78586620 p =  -430.12984399

       valence  contribution :  s =    -0.27863082 p =    -0.19272159
                                d =    -1.89915034
                                ns      0.00185895
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28435399
                                   band energy per atom :   -2.3686438037

     coulomb  contribution :   0   1426.08189641  1     -0.00035962
                               2      0.00000540  3      0.00000920
                               4      0.00016820
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08171959

     ex.-cor. contribution :   0   -130.25455935  1     -0.00005848
                               2     -0.00000647  3      0.00000042
                               4      0.00247546
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214843

     eff. pot. contribution     :  -2703.02020333
     total double counting contribution                 :  -1407.19063217

   Total contribution of atom  9 = -3309.47498616
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78585660 p =  -430.12982678

       valence  contribution :  s =    -0.27864125 p =    -0.19272632
                                d =    -1.89915019
                                ns      0.00185924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28434190
                                   band energy per atom :   -2.3686585173

     coulomb  contribution :   0   1426.08172832  1     -0.00035971
                               2      0.00000552  3      0.00000918
                               4      0.00016822
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08155152

     ex.-cor. contribution :   0   -130.25455154  1     -0.00005854
                               2     -0.00000650  3      0.00000042
                               4      0.00247588
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214028

     eff. pot. contribution     :  -2703.02009213
     total double counting contribution                 :  -1407.19068090

   Total contribution of atom 10 = -3309.47502280
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78585660 p =  -430.12982678

       valence  contribution :  s =    -0.27864125 p =    -0.19272632
                                d =    -1.89915019
                                ns      0.00185924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28434190
                                   band energy per atom :   -2.3686585173

     coulomb  contribution :   0   1426.08172832  1     -0.00035971
                               2      0.00000552  3      0.00000918
                               4      0.00016822
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08155152

     ex.-cor. contribution :   0   -130.25455154  1     -0.00005854
                               2     -0.00000650  3      0.00000042
                               4      0.00247588
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214028

     eff. pot. contribution     :  -2703.02009213
     total double counting contribution                 :  -1407.19068090

   Total contribution of atom 11 = -3309.47502280
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78585660 p =  -430.12982678

       valence  contribution :  s =    -0.27864125 p =    -0.19272632
                                d =    -1.89915019
                                ns      0.00185924
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28434190
                                   band energy per atom :   -2.3686585173

     coulomb  contribution :   0   1426.08172832  1     -0.00035971
                               2      0.00000552  3      0.00000918
                               4      0.00016822
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08155152

     ex.-cor. contribution :   0   -130.25455154  1     -0.00005854
                               2     -0.00000650  3      0.00000042
                               4      0.00247588
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214028

     eff. pot. contribution     :  -2703.02009213
     total double counting contribution                 :  -1407.19068090

   Total contribution of atom 12 = -3309.47502280
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.78586620 p =  -430.12984399

       valence  contribution :  s =    -0.27863082 p =    -0.19272159
                                d =    -1.89915034
                                ns      0.00185895
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.28435399
                                   band energy per atom :   -2.3686438037

     coulomb  contribution :   0   1426.08189641  1     -0.00035962
                               2      0.00000540  3      0.00000920
                               4      0.00016820
     --------------------------------------------------------------------
     tot. coulomb contribution :   1426.08171959

     ex.-cor. contribution :   0   -130.25455935  1     -0.00005848
                               2     -0.00000647  3      0.00000042
                               4      0.00247546
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.25214843

     eff. pot. contribution     :  -2703.02020333
     total double counting contribution                 :  -1407.19063217

   Total contribution of atom 13 = -3309.47498616
                                   sum of band energies :  -34.7547765233
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.35220428
                                eV  :  -589203.96102096
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:22:57:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:22:57:  >>>>>>>>>>>>>>>>>>>>>  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   1201.2225390810793     
 Born           1   2.9366608418566625E-002
 Born           2   4.8355578857922743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   142.32654614811847     
 Born           1   3.9838488460630019E-002
 Born           2   1.2593201391428245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2956176068543535     
 Born           1   3.8883525775100534E-002
 Born           2   1.1510371883634407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2955290797985537     
 Born           1   3.8883525775125577E-002
 Born           2   1.1510371883338301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5893321512258485     
 Born           1   3.8883525775103199E-002
 Born           2   1.1510371883786149E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2952739690824711     
 Born           1   3.9838488460627833E-002
 Born           2   1.2593201390950808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5887579875082931     
 Born           1   3.8883525775155886E-002
 Born           2   1.1510371882653725E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5893321512252161     
 Born           1   3.8883525775138678E-002
 Born           2   1.1510371881802568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5886953899186906     
 Born           1   3.9838488460635077E-002
 Born           2   1.2593201390451338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2956176068544929     
 Born           1   3.8883525775125952E-002
 Born           2   1.1510371882032035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5893321512258076     
 Born           1   3.8883525775124661E-002
 Born           2   1.1510371884948147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2955290797982499     
 Born           1   3.8883525775111998E-002
 Born           2   1.1510371883923099E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2952739690825279     
 Born           1   3.9838488460618354E-002
 Born           2   1.2593201391169240E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1251.7339141112507     
 Born           1   2.9366608418566625E-002
 Born           2   4.8355578857922743E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   142.32654614811847     
 Born           1   3.9838488460630019E-002
 Born           2   1.2593201391428245E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2956176068543535     
 Born           1   3.8883525775100534E-002
 Born           2   1.1510371883634407E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2955290797985537     
 Born           1   3.8883525775125577E-002
 Born           2   1.1510371883338301E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.5893321512258485     
 Born           1   3.8883525775103199E-002
 Born           2   1.1510371883786149E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2952739690824711     
 Born           1   3.9838488460627833E-002
 Born           2   1.2593201390950808E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5887579875082931     
 Born           1   3.8883525775155886E-002
 Born           2   1.1510371882653725E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.5893321512252161     
 Born           1   3.8883525775138678E-002
 Born           2   1.1510371881802568E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5886953899186906     
 Born           1   3.9838488460635077E-002
 Born           2   1.2593201390451338E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2956176068544929     
 Born           1   3.8883525775125952E-002
 Born           2   1.1510371882032035E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.5893321512258076     
 Born           1   3.8883525775124661E-002
 Born           2   1.1510371884948147E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2955290797982499     
 Born           1   3.8883525775111998E-002
 Born           2   1.1510371883923099E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2952739690825279     
 Born           1   3.9838488460618354E-002
 Born           2   1.2593201391169240E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   119.97205362645130     
 Born           1   2.8574135578678609E-002
 Born           2   4.6684511815798831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   134.08500988790541     
 Born           1   3.9517375778642977E-002
 Born           2   1.2458684620865823E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2854858862750334     
 Born           1   3.8574549029098196E-002
 Born           2   1.1387645557387376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2853975727370415     
 Born           1   3.8574549029137185E-002
 Born           2   1.1387645556145831E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5690744157862966     
 Born           1   3.8574549029093762E-002
 Born           2   1.1387645557331667E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2851430560853156     
 Born           1   3.9517375778633200E-002
 Born           2   1.2458684620890751E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5685016985553286     
 Born           1   3.8574549029117812E-002
 Born           2   1.1387645557858333E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5690744157856766     
 Born           1   3.8574549029128602E-002
 Born           2   1.1387645557309258E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5684392959104052     
 Born           1   3.9517375778644122E-002
 Born           2   1.2458684620509746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2854858862751808     
 Born           1   3.8574549029093845E-002
 Born           2   1.1387645556579690E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5690744157862611     
 Born           1   3.8574549029113378E-002
 Born           2   1.1387645558487877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2853975727367288     
 Born           1   3.8574549029104906E-002
 Born           2   1.1387645556073511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2851430560853805     
 Born           1   3.9517375778646634E-002
 Born           2   1.2458684621077497E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1226.7281330603632     
 Born           1   2.8574135578678609E-002
 Born           2   4.6684511815798831E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   134.08500988790541     
 Born           1   3.9517375778642977E-002
 Born           2   1.2458684620865823E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2854858862750334     
 Born           1   3.8574549029098196E-002
 Born           2   1.1387645557387376E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2853975727370415     
 Born           1   3.8574549029137185E-002
 Born           2   1.1387645556145831E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.5690744157862966     
 Born           1   3.8574549029093762E-002
 Born           2   1.1387645557331667E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2851430560853156     
 Born           1   3.9517375778633200E-002
 Born           2   1.2458684620890751E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5685016985553286     
 Born           1   3.8574549029117812E-002
 Born           2   1.1387645557858333E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.5690744157856766     
 Born           1   3.8574549029128602E-002
 Born           2   1.1387645557309258E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5684392959104052     
 Born           1   3.9517375778644122E-002
 Born           2   1.2458684620509746E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2854858862751808     
 Born           1   3.8574549029093845E-002
 Born           2   1.1387645556579690E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.5690744157862611     
 Born           1   3.8574549029113378E-002
 Born           2   1.1387645558487877E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2853975727367288     
 Born           1   3.8574549029104906E-002
 Born           2   1.1387645556073511E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2851430560853805     
 Born           1   3.9517375778646634E-002
 Born           2   1.2458684621077497E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   91.713796846229414     
 Born           1   2.7186430320132932E-002
 Born           2   4.3806173227145045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   118.82171125649651     
 Born           1   3.8873954277375347E-002
 Born           2   1.2191537732140481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2651873473229518     
 Born           1   3.7956643456129688E-002
 Born           2   1.1145286927952495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2650994626927758     
 Born           1   3.7956643456164438E-002
 Born           2   1.1145286926667008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5284881976711642     
 Born           1   3.7956643456126142E-002
 Born           2   1.1145286928095432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2648461369198376     
 Born           1   3.8873954277392188E-002
 Born           2   1.2191537732433554E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5279183399734926     
 Born           1   3.7956643456166256E-002
 Born           2   1.1145286926812114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5284881976705531     
 Born           1   3.7956643456158158E-002
 Born           2   1.1145286927443592E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5278563056074699     
 Born           1   3.8873954277385096E-002
 Born           2   1.2191537732066953E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2651873473230939     
 Born           1   3.7956643456114512E-002
 Born           2   1.1145286931109612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5284881976711358     
 Born           1   3.7956643456144600E-002
 Born           2   1.1145286927807449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2650994626924739     
 Born           1   3.7956643456126649E-002
 Born           2   1.1145286927389175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2648461369198944     
 Born           1   3.8873954277397399E-002
 Born           2   1.2191537731593517E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1182.4310631813637     
 Born           1   2.7186430320132932E-002
 Born           2   4.3806173227145045E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   118.82171125649651     
 Born           1   3.8873954277375347E-002
 Born           2   1.2191537732140481E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2651873473229518     
 Born           1   3.7956643456129688E-002
 Born           2   1.1145286927952495E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2650994626927758     
 Born           1   3.7956643456164438E-002
 Born           2   1.1145286926667008E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.5284881976711642     
 Born           1   3.7956643456126142E-002
 Born           2   1.1145286928095432E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2648461369198376     
 Born           1   3.8873954277392188E-002
 Born           2   1.2191537732433554E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5279183399734926     
 Born           1   3.7956643456166256E-002
 Born           2   1.1145286926812114E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.5284881976705531     
 Born           1   3.7956643456158158E-002
 Born           2   1.1145286927443592E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5278563056074699     
 Born           1   3.8873954277385096E-002
 Born           2   1.2191537732066953E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2651873473230939     
 Born           1   3.7956643456114512E-002
 Born           2   1.1145286931109612E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.5284881976711358     
 Born           1   3.7956643456144600E-002
 Born           2   1.1145286927807449E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2650994626924739     
 Born           1   3.7956643456126649E-002
 Born           2   1.1145286927389175E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2648461369198944     
 Born           1   3.8873954277397399E-002
 Born           2   1.2191537731593517E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   104.31666163207517     
 Born           1   2.6743553617034798E-002
 Born           2   4.2896037487234498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   114.17708597933836     
 Born           1   3.8637492858981541E-002
 Born           2   1.2097597953644721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2551337552138300     
 Born           1   3.7729114596843673E-002
 Born           2   1.1059946765650249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2550460773102374     
 Born           1   3.7729114596864774E-002
 Born           2   1.1059946767575834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5083855006532243     
 Born           1   3.7729114596844845E-002
 Born           2   1.1059946765513661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2547933308171846     
 Born           1   3.8637492858981097E-002
 Born           2   1.2097597952814672E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5078169754052553     
 Born           1   3.7729114596874724E-002
 Born           2   1.1059946766625902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5083855006526097     
 Born           1   3.7729114596873857E-002
 Born           2   1.1059946767183643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5077550919869704     
 Born           1   3.8637492858986239E-002
 Born           2   1.2097597953314715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2551337552139739     
 Born           1   3.7729114596870512E-002
 Born           2   1.1059946767612423E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5083855006531905     
 Born           1   3.7729114596846608E-002
 Born           2   1.1059946767266871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2550460773099319     
 Born           1   3.7729114596826388E-002
 Born           2   1.1059946768666463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2547933308172450     
 Born           1   3.8637492858980008E-002
 Born           2   1.2097597952951666E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1167.8401628162230     
 Born           1   2.6743553617034798E-002
 Born           2   4.2896037487234498E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   114.17708597933836     
 Born           1   3.8637492858981541E-002
 Born           2   1.2097597953644721E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2551337552138300     
 Born           1   3.7729114596843673E-002
 Born           2   1.1059946765650249E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2550460773102374     
 Born           1   3.7729114596864774E-002
 Born           2   1.1059946767575834E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.5083855006532243     
 Born           1   3.7729114596844845E-002
 Born           2   1.1059946765513661E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2547933308171846     
 Born           1   3.8637492858981097E-002
 Born           2   1.2097597952814672E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5078169754052553     
 Born           1   3.7729114596874724E-002
 Born           2   1.1059946766625902E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.5083855006526097     
 Born           1   3.7729114596873857E-002
 Born           2   1.1059946767183643E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5077550919869704     
 Born           1   3.8637492858986239E-002
 Born           2   1.2097597953314715E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2551337552139739     
 Born           1   3.7729114596870512E-002
 Born           2   1.1059946767612423E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.5083855006531905     
 Born           1   3.7729114596846608E-002
 Born           2   1.1059946767266871E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2550460773099319     
 Born           1   3.7729114596826388E-002
 Born           2   1.1059946768666463E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2547933308172450     
 Born           1   3.8637492858980008E-002
 Born           2   1.2097597952951666E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   115.05708424797578     
 Born           1   2.6742455518485884E-002
 Born           2   4.2943686480060804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   115.92815311161293     
 Born           1   3.8641348844384298E-002
 Born           2   1.2117661958822564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2427863583806360     
 Born           1   3.7730322897432042E-002
 Born           2   1.1077097917431563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2426989153275212     
 Born           1   3.7730322897457182E-002
 Born           2   1.1077097918446635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4836935115570480     
 Born           1   3.7730322897430661E-002
 Born           2   1.1077097917720709E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2424468474343691     
 Born           1   3.8641348844375388E-002
 Born           2   1.2117661959466397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4831263633215581     
 Born           1   3.7730322897450215E-002
 Born           2   1.1077097919159937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4836935115564316     
 Born           1   3.7730322897453511E-002
 Born           2   1.1077097918757667E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4830645697693452     
 Born           1   3.8641348844383722E-002
 Born           2   1.2117661958561219E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2427863583807852     
 Born           1   3.7730322897444470E-002
 Born           2   1.1077097915091683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4836935115570196     
 Born           1   3.7730322897457251E-002
 Born           2   1.1077097916881623E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2426989153272077     
 Born           1   3.7730322897425152E-002
 Born           2   1.1077097917409754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2424468474344303     
 Born           1   3.8641348844378393E-002
 Born           2   1.2117661961045660E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.4924222541140     
 Born           1   2.6742455518485884E-002
 Born           2   4.2943686480060804E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   115.92815311161293     
 Born           1   3.8641348844384298E-002
 Born           2   1.2117661958822564E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2427863583806360     
 Born           1   3.7730322897432042E-002
 Born           2   1.1077097917431563E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2426989153275212     
 Born           1   3.7730322897457182E-002
 Born           2   1.1077097918446635E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.4836935115570480     
 Born           1   3.7730322897430661E-002
 Born           2   1.1077097917720709E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2424468474343691     
 Born           1   3.8641348844375388E-002
 Born           2   1.2117661959466397E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4831263633215581     
 Born           1   3.7730322897450215E-002
 Born           2   1.1077097919159937E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.4836935115564316     
 Born           1   3.7730322897453511E-002
 Born           2   1.1077097918757667E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4830645697693452     
 Born           1   3.8641348844383722E-002
 Born           2   1.2117661958561219E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2427863583807852     
 Born           1   3.7730322897444470E-002
 Born           2   1.1077097915091683E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.4836935115570196     
 Born           1   3.7730322897457251E-002
 Born           2   1.1077097916881623E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2426989153272077     
 Born           1   3.7730322897425152E-002
 Born           2   1.1077097917409754E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2424468474344303     
 Born           1   3.8641348844378393E-002
 Born           2   1.2117661961045660E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   117.76154846756219     
 Born           1   2.6741017419969548E-002
 Born           2   4.3030963255470728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   119.15923042881730     
 Born           1   3.8650327643996576E-002
 Born           2   1.2154525172738621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2208337719651059     
 Born           1   3.7734473655797955E-002
 Born           2   1.1108645281627826E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2207467464912813     
 Born           1   3.7734473655812964E-002
 Born           2   1.1108645281571322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4397933311199509     
 Born           1   3.7734473655784501E-002
 Born           2   1.1108645282321999E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2204958853370513     
 Born           1   3.8650327643983830E-002
 Born           2   1.2154525175178255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4392286317748564     
 Born           1   3.7734473655810626E-002
 Born           2   1.1108645282722099E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4397933311193452     
 Born           1   3.7734473655827404E-002
 Born           2   1.1108645282157215E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4391669981755992     
 Born           1   3.8650327643987688E-002
 Born           2   1.2154525174743315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2208337719652533     
 Born           1   3.7734473655795880E-002
 Born           2   1.1108645283601477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4397933311199278     
 Born           1   3.7734473655820201E-002
 Born           2   1.1108645280902121E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2207467464909811     
 Born           1   3.7734473655803777E-002
 Born           2   1.1108645281302477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2204958853371108     
 Born           1   3.8650327643983511E-002
 Born           2   1.2154525174966531E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1161.3090720952200     
 Born           1   2.6741017419969548E-002
 Born           2   4.3030963255470728E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   119.15923042881730     
 Born           1   3.8650327643996576E-002
 Born           2   1.2154525172738621E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2208337719651059     
 Born           1   3.7734473655797955E-002
 Born           2   1.1108645281627826E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2207467464912813     
 Born           1   3.7734473655812964E-002
 Born           2   1.1108645281571322E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.4397933311199509     
 Born           1   3.7734473655784501E-002
 Born           2   1.1108645282321999E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2204958853370513     
 Born           1   3.8650327643983830E-002
 Born           2   1.2154525175178255E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4392286317748564     
 Born           1   3.7734473655810626E-002
 Born           2   1.1108645282722099E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.4397933311193452     
 Born           1   3.7734473655827404E-002
 Born           2   1.1108645282157215E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4391669981755992     
 Born           1   3.8650327643987688E-002
 Born           2   1.2154525174743315E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2208337719652533     
 Born           1   3.7734473655795880E-002
 Born           2   1.1108645283601477E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.4397933311199278     
 Born           1   3.7734473655820201E-002
 Born           2   1.1108645280902121E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2207467464909811     
 Born           1   3.7734473655803777E-002
 Born           2   1.1108645281302477E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2204958853371108     
 Born           1   3.8650327643983511E-002
 Born           2   1.2154525174966531E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   122.28252569334354     
 Born           1   2.6739807498943096E-002
 Born           2   4.3159969424061436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   124.01424625645055     
 Born           1   3.8667924530959998E-002
 Born           2   1.2209519039080248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1897103491327838     
 Born           1   3.7744948953644795E-002
 Born           2   1.1155788357664413E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1896239157592641     
 Born           1   3.7744948953652671E-002
 Born           2   1.1155788357814289E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3775535763759805     
 Born           1   3.7744948953646398E-002
 Born           2   1.1155788357339658E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1893747660036009     
 Born           1   3.8667924530961351E-002
 Born           2   1.2209519038439644E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3769923504098927     
 Born           1   3.7744948953654461E-002
 Born           2   1.1155788357559926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3775535763753730     
 Born           1   3.7744948953638176E-002
 Born           2   1.1155788358732362E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3769309439600370     
 Born           1   3.8667924530949201E-002
 Born           2   1.2209519039304819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1897103491329277     
 Born           1   3.7744948953609879E-002
 Born           2   1.1155788359693411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3775535763759468     
 Born           1   3.7744948953648293E-002
 Born           2   1.1155788360071545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1896239157589630     
 Born           1   3.7744948953649958E-002
 Born           2   1.1155788356930892E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1893747660036595     
 Born           1   3.8667924530966090E-002
 Born           2   1.2209519037376652E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1155.3441079891577     
 Born           1   2.6739807498943096E-002
 Born           2   4.3159969424061436E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   124.01424625645055     
 Born           1   3.8667924530959998E-002
 Born           2   1.2209519039080248E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1897103491327838     
 Born           1   3.7744948953644795E-002
 Born           2   1.1155788357664413E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1896239157592641     
 Born           1   3.7744948953652671E-002
 Born           2   1.1155788357814289E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.3775535763759805     
 Born           1   3.7744948953646398E-002
 Born           2   1.1155788357339658E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1893747660036009     
 Born           1   3.8667924530961351E-002
 Born           2   1.2209519038439644E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.3769923504098927     
 Born           1   3.7744948953654461E-002
 Born           2   1.1155788357559926E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.3775535763753730     
 Born           1   3.7744948953638176E-002
 Born           2   1.1155788358732362E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.3769309439600370     
 Born           1   3.8667924530949201E-002
 Born           2   1.2209519039304819E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1897103491329277     
 Born           1   3.7744948953609879E-002
 Born           2   1.1155788359693411E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.3775535763759468     
 Born           1   3.7744948953648293E-002
 Born           2   1.1155788360071545E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1896239157589630     
 Born           1   3.7744948953649958E-002
 Born           2   1.1155788356930892E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1893747660036595     
 Born           1   3.8667924530966090E-002
 Born           2   1.2209519037376652E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   128.90723692757155     
 Born           1   2.6738754908464227E-002
 Born           2   4.3332225832553237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   130.71041594584730     
 Born           1   3.8699174830126276E-002
 Born           2   1.2284577953692447E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1500309858810782     
 Born           1   3.7766619051331565E-002
 Born           2   1.1220268959554840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1499453074955390     
 Born           1   3.7766619051350682E-002
 Born           2   1.1220268961270586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2982039109348147     
 Born           1   3.7766619051331551E-002
 Born           2   1.1220268959627610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1496983405035355     
 Born           1   3.8699174830141320E-002
 Born           2   1.2284577952091600E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2976471155378579     
 Born           1   3.7766619051361014E-002
 Born           2   1.1220268960993824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2982039109342089     
 Born           1   3.7766619051325924E-002
 Born           2   1.1220268963303058E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2975859992781231     
 Born           1   3.8699174830133853E-002
 Born           2   1.2284577953038388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1500309858812185     
 Born           1   3.7766619051306849E-002
 Born           2   1.1220268963880619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2982039109347863     
 Born           1   3.7766619051349017E-002
 Born           2   1.1220268959496356E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1499453074952486     
 Born           1   3.7766619051309132E-002
 Born           2   1.1220268964887353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1496983405035897     
 Born           1   3.8699174830131723E-002
 Born           2   1.2284577953804407E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1147.6415149167792     
 Born           1   2.6738754908464227E-002
 Born           2   4.3332225832553237E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   130.71041594584730     
 Born           1   3.8699174830126276E-002
 Born           2   1.2284577953692447E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1500309858810782     
 Born           1   3.7766619051331565E-002
 Born           2   1.1220268959554840E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1499453074955390     
 Born           1   3.7766619051350682E-002
 Born           2   1.1220268961270586E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.2982039109348147     
 Born           1   3.7766619051331551E-002
 Born           2   1.1220268959627610E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1496983405035355     
 Born           1   3.8699174830141320E-002
 Born           2   1.2284577952091600E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.2976471155378579     
 Born           1   3.7766619051361014E-002
 Born           2   1.1220268960993824E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.2982039109342089     
 Born           1   3.7766619051325924E-002
 Born           2   1.1220268963303058E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.2975859992781231     
 Born           1   3.8699174830133853E-002
 Born           2   1.2284577953038388E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1500309858812185     
 Born           1   3.7766619051306849E-002
 Born           2   1.1220268963880619E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.2982039109347863     
 Born           1   3.7766619051349017E-002
 Born           2   1.1220268959496356E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1499453074952486     
 Born           1   3.7766619051309132E-002
 Born           2   1.1220268964887353E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1496983405035897     
 Born           1   3.8699174830131723E-002
 Born           2   1.2284577953804407E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   138.00653480436620     
 Born           1   2.6735867017281926E-002
 Born           2   4.3546475033899538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   139.54814437761974     
 Born           1   3.8750638788739154E-002
 Born           2   1.2382268096885210E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1025660228646927     
 Born           1   3.7805823306549295E-002
 Born           2   1.1304395380913238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1024812477612302     
 Born           1   3.7805823306548920E-002
 Born           2   1.1304395382536835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2032848525228435     
 Born           1   3.7805823306544244E-002
 Born           2   1.1304395380912513E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1022368931080226     
 Born           1   3.8750638788723035E-002
 Born           2   1.2382268097820901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2027333602776462     
 Born           1   3.7805823306551814E-002
 Born           2   1.1304395381967507E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2032848525222519     
 Born           1   3.7805823306536084E-002
 Born           2   1.1304395381369199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2026725919533359     
 Born           1   3.8750638788723611E-002
 Born           2   1.2382268097327277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1025660228648348     
 Born           1   3.7805823306521838E-002
 Born           2   1.1304395381320873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2032848525228239     
 Born           1   3.7805823306565282E-002
 Born           2   1.1304395381234865E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1024812477609469     
 Born           1   3.7805823306547359E-002
 Born           2   1.1304395381050407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1022368931080804     
 Born           1   3.8750638788723341E-002
 Born           2   1.2382268097601141E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1138.1864640464871     
 Born           1   2.6735867017281926E-002
 Born           2   4.3546475033899538E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   139.54814437761974     
 Born           1   3.8750638788739154E-002
 Born           2   1.2382268096885210E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1025660228646927     
 Born           1   3.7805823306549295E-002
 Born           2   1.1304395380913238E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1024812477612302     
 Born           1   3.7805823306548920E-002
 Born           2   1.1304395382536835E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.2032848525228435     
 Born           1   3.7805823306544244E-002
 Born           2   1.1304395380912513E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1022368931080226     
 Born           1   3.8750638788723035E-002
 Born           2   1.2382268097820901E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.2027333602776462     
 Born           1   3.7805823306551814E-002
 Born           2   1.1304395381967507E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.2032848525222519     
 Born           1   3.7805823306536084E-002
 Born           2   1.1304395381369199E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.2026725919533359     
 Born           1   3.8750638788723611E-002
 Born           2   1.2382268097327277E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1025660228648348     
 Born           1   3.7805823306521838E-002
 Born           2   1.1304395381320873E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.2032848525228239     
 Born           1   3.7805823306565282E-002
 Born           2   1.1304395381234865E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1024812477609469     
 Born           1   3.7805823306547359E-002
 Born           2   1.1304395381050407E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1022368931080804     
 Born           1   3.8750638788723341E-002
 Born           2   1.2382268097601141E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   150.04329204499030     
 Born           1   2.6724992193634674E-002
 Born           2   4.3794703188836798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   150.91843366592656     
 Born           1   3.8830372762602532E-002
 Born           2   1.2505815016109449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0482121057182345     
 Born           1   3.7870337423415314E-002
 Born           2   1.1411065160666957E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0481283651829454     
 Born           1   3.7870337423416230E-002
 Born           2   1.1411065160606490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0945894989332494     
 Born           1   3.7870337423412087E-002
 Born           2   1.1411065160801991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0483800088332247     
 Born           1   3.8830372762598035E-002
 Born           2   1.2505815017098035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0940440836029879     
 Born           1   3.7870337423423710E-002
 Born           2   1.1411065161276779E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0945894989326543     
 Born           1   3.7870337423418964E-002
 Born           2   1.1411065161676661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0939837146969449     
 Born           1   3.8830372762606792E-002
 Born           2   1.2505815016098580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0482121057183740     
 Born           1   3.7870337423387829E-002
 Born           2   1.1411065160694175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0945894989332281     
 Born           1   3.7870337423428879E-002
 Born           2   1.1411065162158307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0481283651826621     
 Born           1   3.7870337423391374E-002
 Born           2   1.1411065162517514E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0483800088333757     
 Born           1   3.8830372762605050E-002
 Born           2   1.2505815015784630E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.8253740494117     
 Born           1   2.6724992193634674E-002
 Born           2   4.3794703188836798E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   150.91843366592656     
 Born           1   3.8830372762602532E-002
 Born           2   1.2505815016109449E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0482121057182345     
 Born           1   3.7870337423415314E-002
 Born           2   1.1411065160666957E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0481283651829454     
 Born           1   3.7870337423416230E-002
 Born           2   1.1411065160606490E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.0945894989332494     
 Born           1   3.7870337423412087E-002
 Born           2   1.1411065160801991E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0483800088332247     
 Born           1   3.8830372762598035E-002
 Born           2   1.2505815017098035E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.0940440836029879     
 Born           1   3.7870337423423710E-002
 Born           2   1.1411065161276779E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.0945894989326543     
 Born           1   3.7870337423418964E-002
 Born           2   1.1411065161676661E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.0939837146969449     
 Born           1   3.8830372762606792E-002
 Born           2   1.2505815016098580E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0482121057183740     
 Born           1   3.7870337423387829E-002
 Born           2   1.1411065160694175E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.0945894989332281     
 Born           1   3.7870337423428879E-002
 Born           2   1.1411065162158307E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0481283651826621     
 Born           1   3.7870337423391374E-002
 Born           2   1.1411065162517514E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0483800088333757     
 Born           1   3.8830372762605050E-002
 Born           2   1.2505815015784630E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   165.56809163563844     
 Born           1   2.6692041678988275E-002
 Born           2   4.4055203404988657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   165.29917124618623     
 Born           1   3.8947875704944832E-002
 Born           2   1.2659130822870464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0601790004166727     
 Born           1   3.7969315719412478E-002
 Born           2   1.1543787041514366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9878714412425209     
 Born           1   3.7969315719436618E-002
 Born           2   1.1543787043968855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1234931581378458     
 Born           1   3.7969315719412852E-002
 Born           2   1.1543787041891377E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0633141593740278     
 Born           1   3.8947875704955233E-002
 Born           2   1.2659130823388376E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9735485625845763     
 Born           1   3.7969315719429450E-002
 Born           2   1.1543787044653699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1234931581369807     
 Born           1   3.7969315719429644E-002
 Born           2   1.1543787044751599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9734886376399245     
 Born           1   3.8947875704951285E-002
 Born           2   1.2659130822599600E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0601790004168095     
 Born           1   3.7969315719399384E-002
 Born           2   1.1543787044057884E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1234931581383574     
 Born           1   3.7969315719445035E-002
 Born           2   1.1543787041477777E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9878714412422442     
 Born           1   3.7969315719409896E-002
 Born           2   1.1543787041396791E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0633141593741868     
 Born           1   3.8947875704953679E-002
 Born           2   1.2659130822896100E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.1375465789195     
 Born           1   2.6692041678988275E-002
 Born           2   4.4055203404988657E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   165.29917124618623     
 Born           1   3.8947875704944832E-002
 Born           2   1.2659130822870464E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0601790004166727     
 Born           1   3.7969315719412478E-002
 Born           2   1.1543787041514366E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9878714412425209     
 Born           1   3.7969315719436618E-002
 Born           2   1.1543787043968855E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.1234931581378458     
 Born           1   3.7969315719412852E-002
 Born           2   1.1543787041891377E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0633141593740278     
 Born           1   3.8947875704955233E-002
 Born           2   1.2659130823388376E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9735485625845763     
 Born           1   3.7969315719429450E-002
 Born           2   1.1543787044653699E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.1234931581369807     
 Born           1   3.7969315719429644E-002
 Born           2   1.1543787044751599E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9734886376399245     
 Born           1   3.8947875704951285E-002
 Born           2   1.2659130822599600E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0601790004168095     
 Born           1   3.7969315719399384E-002
 Born           2   1.1543787044057884E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.1234931581383574     
 Born           1   3.7969315719445035E-002
 Born           2   1.1543787041477777E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9878714412422442     
 Born           1   3.7969315719409896E-002
 Born           2   1.1543787041396791E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0633141593741868     
 Born           1   3.8947875704953679E-002
 Born           2   1.2659130822896100E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   185.18010213865881     
 Born           1   2.6608907369511273E-002
 Born           2   4.4281008424009041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   183.22045658438469     
 Born           1   3.9113988195616470E-002
 Born           2   1.2846832829182744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0806165354442419     
 Born           1   3.8113186367374693E-002
 Born           2   1.1706694551873965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9227326016858290     
 Born           1   3.8113186367397044E-002
 Born           2   1.1706694553511568E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1644065828158325     
 Born           1   3.8113186367369621E-002
 Born           2   1.1706694553598267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0837900492185000     
 Born           1   3.9113988195610440E-002
 Born           2   1.2846832829877482E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8432907540002104     
 Born           1   3.8113186367414037E-002
 Born           2   1.1706694552876216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1644065828149603     
 Born           1   3.8113186367411407E-002
 Born           2   1.1706694551511546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8432313104289850     
 Born           1   3.9113988195614631E-002
 Born           2   1.2846832829107097E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0806165354443795     
 Born           1   3.8113186367384255E-002
 Born           2   1.1706694551716305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1644065828163654     
 Born           1   3.8113186367396926E-002
 Born           2   1.1706694551264707E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9227326016855577     
 Born           1   3.8113186367370953E-002
 Born           2   1.1706694552985361E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0837900492186607     
 Born           1   3.9113988195607088E-002
 Born           2   1.2846832830232932E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.2393506718238     
 Born           1   2.6608907369511273E-002
 Born           2   4.4281008424009041E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   183.22045658438469     
 Born           1   3.9113988195616470E-002
 Born           2   1.2846832829182744E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0806165354442419     
 Born           1   3.8113186367374693E-002
 Born           2   1.1706694551873965E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9227326016858290     
 Born           1   3.8113186367397044E-002
 Born           2   1.1706694553511568E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.1644065828158325     
 Born           1   3.8113186367369621E-002
 Born           2   1.1706694553598267E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0837900492185000     
 Born           1   3.9113988195610440E-002
 Born           2   1.2846832829877482E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8432907540002104     
 Born           1   3.8113186367414037E-002
 Born           2   1.1706694552876216E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.1644065828149603     
 Born           1   3.8113186367411407E-002
 Born           2   1.1706694551511546E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8432313104289850     
 Born           1   3.9113988195614631E-002
 Born           2   1.2846832829107097E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0806165354443795     
 Born           1   3.8113186367384255E-002
 Born           2   1.1706694551716305E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.1644065828163654     
 Born           1   3.8113186367396926E-002
 Born           2   1.1706694551264707E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9227326016855577     
 Born           1   3.8113186367370953E-002
 Born           2   1.1706694552985361E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0837900492186607     
 Born           1   3.9113988195607088E-002
 Born           2   1.2846832830232932E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   209.40990720088857     
 Born           1   2.6424565345602308E-002
 Born           2   4.4382174412691276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   205.16042777566713     
 Born           1   3.9340702321307409E-002
 Born           2   1.3074237268146443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1078849408362998     
 Born           1   3.8313459397963386E-002
 Born           2   1.1904536568752507E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8537017219536867     
 Born           1   3.8313459397989899E-002
 Born           2   1.1904536569874670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2189903711200554     
 Born           1   3.8313459397960270E-002
 Born           2   1.1904536568830099E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1111054323726490     
 Born           1   3.9340702321313051E-002
 Born           2   1.3074237268009297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7052501355252057     
 Born           1   3.8313459397995180E-002
 Born           2   1.1904536569042484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2189903711191814     
 Born           1   3.8313459398006476E-002
 Born           2   1.1904536568038912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7051912042226727     
 Born           1   3.9340702321298576E-002
 Born           2   1.3074237269990074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1078849408364366     
 Born           1   3.8313459397958535E-002
 Born           2   1.1904536570232921E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2189903711205972     
 Born           1   3.8313459397972822E-002
 Born           2   1.1904536569484417E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8537017219534175     
 Born           1   3.8313459397953366E-002
 Born           2   1.1904536568218867E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1111054323727991     
 Born           1   3.9340702321314543E-002
 Born           2   1.3074237268855075E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1074.5175957396025     
 Born           1   2.6424565345602308E-002
 Born           2   4.4382174412691276E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   205.16042777566713     
 Born           1   3.9340702321307409E-002
 Born           2   1.3074237268146443E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1078849408362998     
 Born           1   3.8313459397963386E-002
 Born           2   1.1904536568752507E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8537017219536867     
 Born           1   3.8313459397989899E-002
 Born           2   1.1904536569874670E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.2189903711200554     
 Born           1   3.8313459397960270E-002
 Born           2   1.1904536568830099E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1111054323726490     
 Born           1   3.9340702321313051E-002
 Born           2   1.3074237268009297E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.7052501355252057     
 Born           1   3.8313459397995180E-002
 Born           2   1.1904536569042484E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.2189903711191814     
 Born           1   3.8313459398006476E-002
 Born           2   1.1904536568038912E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.7051912042226727     
 Born           1   3.9340702321298576E-002
 Born           2   1.3074237269990074E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1078849408364366     
 Born           1   3.8313459397958535E-002
 Born           2   1.1904536570232921E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.2189903711205972     
 Born           1   3.8313459397972822E-002
 Born           2   1.1904536569484417E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8537017219534175     
 Born           1   3.8313459397953366E-002
 Born           2   1.1904536568218867E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1111054323727991     
 Born           1   3.9340702321314543E-002
 Born           2   1.3074237268855075E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   238.45655150264452     
 Born           1   2.6054694780717425E-002
 Born           2   4.4203280236473407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   231.31123701665612     
 Born           1   3.9640809330353695E-002
 Born           2   1.3347298295657178E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1433739216005661     
 Born           1   3.8582377104929844E-002
 Born           2   1.2142618029831023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7816380899176649     
 Born           1   3.8582377104977202E-002
 Born           2   1.2142618030010505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2900252936290961     
 Born           1   3.8582377104926367E-002
 Born           2   1.2142618030005123E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1466513744189895     
 Born           1   3.9640809330338984E-002
 Born           2   1.3347298296819402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5611450799175657     
 Born           1   3.8582377104974058E-002
 Born           2   1.2142618029754172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2900252936281955     
 Born           1   3.8582377104988665E-002
 Born           2   1.2142618028882051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5610866871947415     
 Born           1   3.9640809330345229E-002
 Born           2   1.3347298296783193E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1433739216007011     
 Born           1   3.8582377104945907E-002
 Born           2   1.2142618029383733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2900252936296415     
 Born           1   3.8582377104974780E-002
 Born           2   1.2142618028978295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7816380899174118     
 Born           1   3.8582377104941418E-002
 Born           2   1.2142618030167874E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1466513744191493     
 Born           1   3.9640809330332705E-002
 Born           2   1.3347298297448565E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1045.3616044374928     
 Born           1   2.6054694780717425E-002
 Born           2   4.4203280236473407E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   231.31123701665612     
 Born           1   3.9640809330353695E-002
 Born           2   1.3347298295657178E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1433739216005661     
 Born           1   3.8582377104929844E-002
 Born           2   1.2142618029831023E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.7816380899176649     
 Born           1   3.8582377104977202E-002
 Born           2   1.2142618030010505E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.2900252936290961     
 Born           1   3.8582377104926367E-002
 Born           2   1.2142618030005123E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1466513744189895     
 Born           1   3.9640809330338984E-002
 Born           2   1.3347298296819402E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.5611450799175657     
 Born           1   3.8582377104974058E-002
 Born           2   1.2142618029754172E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.2900252936281955     
 Born           1   3.8582377104988665E-002
 Born           2   1.2142618028882051E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.5610866871947415     
 Born           1   3.9640809330345229E-002
 Born           2   1.3347298296783193E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1433739216007011     
 Born           1   3.8582377104945907E-002
 Born           2   1.2142618029383733E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.2900252936296415     
 Born           1   3.8582377104974780E-002
 Born           2   1.2142618028978295E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.7816380899174118     
 Born           1   3.8582377104941418E-002
 Born           2   1.2142618030167874E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1466513744191493     
 Born           1   3.9640809330332705E-002
 Born           2   1.3347298297448565E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   271.72060331461330     
 Born           1   2.5376831013860356E-002
 Born           2   4.3507591765125016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   261.16376014478902     
 Born           1   4.0027261585465448E-002
 Born           2   1.3672439975458169E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1885006516340137     
 Born           1   3.8932288203044091E-002
 Born           2   1.2426643780115334E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7071291517849883     
 Born           1   3.8932288203058767E-002
 Born           2   1.2426643780261918E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3803471447730864     
 Born           1   3.8932288203040476E-002
 Born           2   1.2426643780429617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1918464959057928     
 Born           1   4.0027261585462985E-002
 Born           2   1.3672439974644432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4121504235961773     
 Born           1   3.8932288203044903E-002
 Born           2   1.2426643781333340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3803471447721662     
 Born           1   3.8932288203035778E-002
 Born           2   1.2426643781896467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4120925952146131     
 Born           1   4.0027261585471187E-002
 Born           2   1.3672439975183256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1885006516341523     
 Born           1   3.8932288203003630E-002
 Born           2   1.2426643782216090E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3803471447736460     
 Born           1   3.8932288203058323E-002
 Born           2   1.2426643779804461E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7071291517847427     
 Born           1   3.8932288203024051E-002
 Born           2   1.2426643780472335E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1918464959059492     
 Born           1   4.0027261585465879E-002
 Born           2   1.3672439974497420E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1005.1614569622244     
 Born           1   2.5376831013860356E-002
 Born           2   4.3507591765125016E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   261.16376014478902     
 Born           1   4.0027261585465448E-002
 Born           2   1.3672439975458169E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1885006516340137     
 Born           1   3.8932288203044091E-002
 Born           2   1.2426643780115334E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.7071291517849883     
 Born           1   3.8932288203058767E-002
 Born           2   1.2426643780261918E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.3803471447730864     
 Born           1   3.8932288203040476E-002
 Born           2   1.2426643780429617E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1918464959057928     
 Born           1   4.0027261585462985E-002
 Born           2   1.3672439974644432E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.4121504235961773     
 Born           1   3.8932288203044903E-002
 Born           2   1.2426643781333340E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.3803471447721662     
 Born           1   3.8932288203035778E-002
 Born           2   1.2426643781896467E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.4120925952146131     
 Born           1   4.0027261585471187E-002
 Born           2   1.3672439975183256E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1885006516341523     
 Born           1   3.8932288203003630E-002
 Born           2   1.2426643782216090E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.3803471447736460     
 Born           1   3.8932288203058323E-002
 Born           2   1.2426643779804461E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.7071291517847427     
 Born           1   3.8932288203024051E-002
 Born           2   1.2426643780472335E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1918464959059492     
 Born           1   4.0027261585465879E-002
 Born           2   1.3672439974497420E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   307.22744546712045     
 Born           1   2.4248594304116959E-002
 Born           2   4.1999833184398152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   292.99393559876700     
 Born           1   4.0512048274582199E-002
 Born           2   1.4056192848101569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2445923701720583     
 Born           1   3.9374553451552094E-002
 Born           2   1.2762386541441317E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6783983916547034     
 Born           1   3.9374553451582563E-002
 Born           2   1.2762386540748154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4926118437728739     
 Born           1   3.9374553451544246E-002
 Born           2   1.2762386541644862E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2480194768377686     
 Born           1   4.0512048274562833E-002
 Born           2   1.4056192848942265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3590066677307107     
 Born           1   3.9374553451578337E-002
 Born           2   1.2762386541103325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4926118437719502     
 Born           1   3.9374553451583770E-002
 Born           2   1.2762386540603798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3557420778667826     
 Born           1   4.0512048274563492E-002
 Born           2   1.4056192848846681E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2445923701721968     
 Born           1   3.9374553451567658E-002
 Born           2   1.2762386539595162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4926118437734566     
 Born           1   3.9374553451570836E-002
 Born           2   1.2762386543167006E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6783983916539507     
 Born           1   3.9374553451549471E-002
 Born           2   1.2762386541196799E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2480194768379320     
 Born           1   4.0512048274564630E-002
 Born           2   1.4056192848181350E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   950.16062958235921     
 Born           1   2.4248594304116959E-002
 Born           2   4.1999833184398152E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   292.99393559876700     
 Born           1   4.0512048274582199E-002
 Born           2   1.4056192848101569E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2445923701720583     
 Born           1   3.9374553451552094E-002
 Born           2   1.2762386541441317E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6783983916547034     
 Born           1   3.9374553451582563E-002
 Born           2   1.2762386540748154E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.4926118437728739     
 Born           1   3.9374553451544246E-002
 Born           2   1.2762386541644862E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2480194768377686     
 Born           1   4.0512048274562833E-002
 Born           2   1.4056192848942265E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.3590066677307107     
 Born           1   3.9374553451578337E-002
 Born           2   1.2762386541103325E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.4926118437719502     
 Born           1   3.9374553451583770E-002
 Born           2   1.2762386540603798E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.3557420778667826     
 Born           1   4.0512048274563492E-002
 Born           2   1.4056192848846681E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2445923701721968     
 Born           1   3.9374553451567658E-002
 Born           2   1.2762386539595162E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.4926118437734566     
 Born           1   3.9374553451570836E-002
 Born           2   1.2762386543167006E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6783983916539507     
 Born           1   3.9374553451549471E-002
 Born           2   1.2762386541196799E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2480194768379320     
 Born           1   4.0512048274564630E-002
 Born           2   1.4056192848181350E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   341.44491427144578     
 Born           1   2.2570917534387187E-002
 Born           2   3.9432809564481714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   323.71564128106445     
 Born           1   4.1104276018955638E-002
 Born           2   1.4504492590528044E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3126838574895876     
 Born           1   3.9917687389596987E-002
 Born           2   1.3155051662424639E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7377572655869855     
 Born           1   3.9917687389634818E-002
 Born           2   1.3155051660273571E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6288902148076598     
 Born           1   3.9917687389602531E-002
 Born           2   1.3155051662231730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3162063611436290     
 Born           1   4.1104276018953362E-002
 Born           2   1.4504492591280632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4778280696938770     
 Born           1   3.9917687389637156E-002
 Born           2   1.3155051660797875E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6288902148067077     
 Born           1   3.9917687389625818E-002
 Born           2   1.3155051662364645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4744467137754098     
 Born           1   4.1104276018946499E-002
 Born           2   1.4504492592130533E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3126838574897342     
 Born           1   3.9917687389599811E-002
 Born           2   1.3155051661689680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6288902148082585     
 Born           1   3.9917687389636108E-002
 Born           2   1.3155051662163065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7377572655862008     
 Born           1   3.9917687389612044E-002
 Born           2   1.3155051662551309E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3162063611437924     
 Born           1   4.1104276018943918E-002
 Born           2   1.4504492592105493E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   878.75977591308026     
 Born           1   2.2570917534387187E-002
 Born           2   3.9432809564481714E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   323.71564128106445     
 Born           1   4.1104276018955638E-002
 Born           2   1.4504492590528044E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3126838574895876     
 Born           1   3.9917687389596987E-002
 Born           2   1.3155051662424639E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.7377572655869855     
 Born           1   3.9917687389634818E-002
 Born           2   1.3155051660273571E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.6288902148076598     
 Born           1   3.9917687389602531E-002
 Born           2   1.3155051662231730E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3162063611436290     
 Born           1   4.1104276018953362E-002
 Born           2   1.4504492591280632E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.4778280696938770     
 Born           1   3.9917687389637156E-002
 Born           2   1.3155051660797875E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.6288902148067077     
 Born           1   3.9917687389625818E-002
 Born           2   1.3155051662364645E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.4744467137754098     
 Born           1   4.1104276018946499E-002
 Born           2   1.4504492592130533E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3126838574897342     
 Born           1   3.9917687389599811E-002
 Born           2   1.3155051661689680E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.6288902148082585     
 Born           1   3.9917687389636108E-002
 Born           2   1.3155051662163065E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.7377572655862008     
 Born           1   3.9917687389612044E-002
 Born           2   1.3155051662551309E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3162063611437924     
 Born           1   4.1104276018943918E-002
 Born           2   1.4504492592105493E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   370.10056247884580     
 Born           1   2.0384694331141949E-002
 Born           2   3.5789582899415360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   349.61456165699150     
 Born           1   4.1807017926113285E-002
 Born           2   1.5021426733197844E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3931821343828039     
 Born           1   4.0564320390387980E-002
 Born           2   1.3608148400996018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8079054737468572     
 Born           1   4.0564320390423486E-002
 Born           2   1.3608148400577716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7899970869064621     
 Born           1   4.0564320390388223E-002
 Born           2   1.3608148400836849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3968149570862591     
 Born           1   4.1807017926115790E-002
 Born           2   1.5021426733994269E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6182427793085443     
 Born           1   4.0564320390419122E-002
 Born           2   1.3608148400990651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7899970869054691     
 Born           1   4.0564320390430716E-002
 Born           2   1.3608148401074476E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6147273458740639     
 Born           1   4.1807017926109566E-002
 Born           2   1.5021426733827990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3931821343829531     
 Born           1   4.0564320390394572E-002
 Born           2   1.3608148399987569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7899970869070856     
 Born           1   4.0564320390432319E-002
 Born           2   1.3608148399592822E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8079054737460352     
 Born           1   4.0564320390387154E-002
 Born           2   1.3608148401265550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3968149570864385     
 Born           1   4.1807017926115207E-002
 Born           2   1.5021426733625320E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   794.52976201687534     
 Born           1   2.0384694331141949E-002
 Born           2   3.5789582899415360E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   349.61456165699150     
 Born           1   4.1807017926113285E-002
 Born           2   1.5021426733197844E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3931821343828039     
 Born           1   4.0564320390387980E-002
 Born           2   1.3608148400996018E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8079054737468572     
 Born           1   4.0564320390423486E-002
 Born           2   1.3608148400577716E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.7899970869064621     
 Born           1   4.0564320390388223E-002
 Born           2   1.3608148400836849E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3968149570862591     
 Born           1   4.1807017926115790E-002
 Born           2   1.5021426733994269E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.6182427793085443     
 Born           1   4.0564320390419122E-002
 Born           2   1.3608148400990651E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.7899970869054691     
 Born           1   4.0564320390430716E-002
 Born           2   1.3608148401074476E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.6147273458740639     
 Born           1   4.1807017926109566E-002
 Born           2   1.5021426733827990E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3931821343829531     
 Born           1   4.0564320390394572E-002
 Born           2   1.3608148399987569E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.7899970869070856     
 Born           1   4.0564320390432319E-002
 Born           2   1.3608148399592822E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8079054737460352     
 Born           1   4.0564320390387154E-002
 Born           2   1.3608148401265550E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3968149570864385     
 Born           1   4.1807017926115207E-002
 Born           2   1.5021426733625320E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   390.30245362791186     
 Born           1   1.7917283718710490E-002
 Born           2   3.1397534690616508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   368.18894124036541     
 Born           1   4.2612410580736101E-002
 Born           2   1.5607146605773879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4853407463263864     
 Born           1   4.1306488606823295E-002
 Born           2   1.4121617314187434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8881988130597041     
 Born           1   4.1306488606859461E-002
 Born           2   1.4121617315610721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9744393725040617     
 Born           1   4.1306488606821193E-002
 Born           2   1.4121617314103804E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4890986316615393     
 Born           1   4.2612410580749591E-002
 Born           2   1.5607146604507593E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7789626849748075     
 Born           1   4.1306488606847158E-002
 Born           2   1.4121617316078952E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9744393725030474     
 Born           1   4.1306488606859454E-002
 Born           2   1.4121617314292773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7752957685052282     
 Born           1   4.2612410580747856E-002
 Born           2   1.5607146605212978E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4853407463265338     
 Born           1   4.1306488606831442E-002
 Born           2   1.4121617313594156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9744393725047011     
 Born           1   4.1306488606874886E-002
 Born           2   1.4121617313591142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8881988130588283     
 Born           1   4.1306488606819701E-002
 Born           2   1.4121617314323908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4890986316617107     
 Born           1   4.2612410580746767E-002
 Born           2   1.5607146605432925E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.86221785118119     
 Born           1   1.7917283718710490E-002
 Born           2   3.1397534690616508E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   368.18894124036541     
 Born           1   4.2612410580736101E-002
 Born           2   1.5607146605773879E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4853407463263864     
 Born           1   4.1306488606823295E-002
 Born           2   1.4121617314187434E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8881988130597041     
 Born           1   4.1306488606859461E-002
 Born           2   1.4121617315610721E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.9744393725040617     
 Born           1   4.1306488606821193E-002
 Born           2   1.4121617314103804E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4890986316615393     
 Born           1   4.2612410580749591E-002
 Born           2   1.5607146604507593E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.7789626849748075     
 Born           1   4.1306488606847158E-002
 Born           2   1.4121617316078952E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.9744393725030474     
 Born           1   4.1306488606859454E-002
 Born           2   1.4121617314292773E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.7752957685052282     
 Born           1   4.2612410580747856E-002
 Born           2   1.5607146605212978E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4853407463265338     
 Born           1   4.1306488606831442E-002
 Born           2   1.4121617313594156E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.9744393725047011     
 Born           1   4.1306488606874886E-002
 Born           2   1.4121617313591142E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8881988130588283     
 Born           1   4.1306488606819701E-002
 Born           2   1.4121617314323908E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4890986316617107     
 Born           1   4.2612410580746767E-002
 Born           2   1.5607146605432925E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   401.94392238483596     
 Born           1   1.5498864956388685E-002
 Born           2   2.6813430294865761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   379.38036978507091     
 Born           1   4.3494621280598382E-002
 Born           2   1.6254666672190079E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5864999641639335     
 Born           1   4.2118903427978888E-002
 Born           2   1.4688970909748199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9763336407783370     
 Born           1   4.2118903428019633E-002
 Born           2   1.4688970908788247E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1768957298240803     
 Born           1   4.2118903427976667E-002
 Born           2   1.4688970909495849E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5903957722893471     
 Born           1   4.3494621280595440E-002
 Born           2   1.6254666671748147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9553795096101014     
 Born           1   4.2118903428021499E-002
 Born           2   1.4688970908131375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1768957298230429     
 Born           1   4.2118903428018502E-002
 Born           2   1.4688970909032103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9515453416014896     
 Born           1   4.3494621280598687E-002
 Born           2   1.6254666671191521E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5864999641640862     
 Born           1   4.2118903427976785E-002
 Born           2   1.4688970909978587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1768957298247482     
 Born           1   4.2118903427999690E-002
 Born           2   1.4688970908949836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9763336407774172     
 Born           1   4.2118903427976244E-002
 Born           2   1.4688970910050928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5903957722895274     
 Born           1   4.3494621280593899E-002
 Born           2   1.6254666671460736E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   627.38397915881001     
 Born           1   1.5498864956388685E-002
 Born           2   2.6813430294865761E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   379.38036978507091     
 Born           1   4.3494621280598382E-002
 Born           2   1.6254666672190079E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5864999641639335     
 Born           1   4.2118903427978888E-002
 Born           2   1.4688970909748199E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9763336407783370     
 Born           1   4.2118903428019633E-002
 Born           2   1.4688970908788247E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.1768957298240803     
 Born           1   4.2118903427976667E-002
 Born           2   1.4688970909495849E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5903957722893471     
 Born           1   4.3494621280595440E-002
 Born           2   1.6254666671748147E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9553795096101014     
 Born           1   4.2118903428021499E-002
 Born           2   1.4688970908131375E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.1768957298230429     
 Born           1   4.2118903428018502E-002
 Born           2   1.4688970909032103E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9515453416014896     
 Born           1   4.3494621280598687E-002
 Born           2   1.6254666671191521E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5864999641640862     
 Born           1   4.2118903427976785E-002
 Born           2   1.4688970909978587E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.1768957298247482     
 Born           1   4.2118903427999690E-002
 Born           2   1.4688970908949836E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9763336407774172     
 Born           1   4.2118903427976244E-002
 Born           2   1.4688970910050928E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5903957722895274     
 Born           1   4.3494621280593899E-002
 Born           2   1.6254666671460736E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.13253596603641     
 Born           1   1.3408234400927100E-002
 Born           2   2.2560897884641547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.98872181622335     
 Born           1   4.4401077903505122E-002
 Born           2   1.6945526931718091E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6911305930355711     
 Born           1   4.2950600804867199E-002
 Born           2   1.5293435591618622E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0675165151459822     
 Born           1   4.2950600804901991E-002
 Born           2   1.5293435591827431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3863031975252511     
 Born           1   4.2950600804864181E-002
 Born           2   1.5293435591435267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6951726125279691     
 Born           1   4.4401077903498884E-002
 Born           2   1.6945526932113153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1379032288078879     
 Born           1   4.2950600804912427E-002
 Born           2   1.5293435592149876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3863031975241782     
 Born           1   4.2950600804897744E-002
 Born           2   1.5293435592336332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1338904837016166     
 Born           1   4.4401077903495366E-002
 Born           2   1.6945526933156760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6911305930357319     
 Born           1   4.2950600804871106E-002
 Born           2   1.5293435590826951E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3863031975259563     
 Born           1   4.2950600804912149E-002
 Born           2   1.5293435591998879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0675165151450097     
 Born           1   4.2950600804866797E-002
 Born           2   1.5293435590606866E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6951726125281539     
 Born           1   4.4401077903481981E-002
 Born           2   1.6945526933118214E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   562.19085030069232     
 Born           1   1.3408234400927100E-002
 Born           2   2.2560897884641547E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.98872181622335     
 Born           1   4.4401077903505122E-002
 Born           2   1.6945526931718091E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6911305930355711     
 Born           1   4.2950600804867199E-002
 Born           2   1.5293435591618622E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0675165151459822     
 Born           1   4.2950600804901991E-002
 Born           2   1.5293435591827431E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.3863031975252511     
 Born           1   4.2950600804864181E-002
 Born           2   1.5293435591435267E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6951726125279691     
 Born           1   4.4401077903498884E-002
 Born           2   1.6945526932113153E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.1379032288078879     
 Born           1   4.2950600804912427E-002
 Born           2   1.5293435592149876E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.3863031975241782     
 Born           1   4.2950600804897744E-002
 Born           2   1.5293435592336332E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.1338904837016166     
 Born           1   4.4401077903495366E-002
 Born           2   1.6945526933156760E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6911305930357319     
 Born           1   4.2950600804871106E-002
 Born           2   1.5293435590826951E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.3863031975259563     
 Born           1   4.2950600804912149E-002
 Born           2   1.5293435591998879E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0675165151450097     
 Born           1   4.2950600804866797E-002
 Born           2   1.5293435590606866E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6951726125281539     
 Born           1   4.4401077903481981E-002
 Born           2   1.6945526933118214E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   408.45913106853175     
 Born           1   1.1781148140302579E-002
 Born           2   1.8956577693006065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.10268206572158     
 Born           1   4.5244362498792386E-002
 Born           2   1.7645101513606078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7899342705172829     
 Born           1   4.3717306119860737E-002
 Born           2   1.5903808941164464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1536820986310081     
 Born           1   4.3717306119901315E-002
 Born           2   1.5903808942095479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5840567604671634     
 Born           1   4.3717306119858482E-002
 Born           2   1.5903808941101499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7941224996918095     
 Born           1   4.5244362498793100E-002
 Born           2   1.7645101513595095E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3103968953618459     
 Born           1   4.3717306119901801E-002
 Born           2   1.5903808941935253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5840567604660531     
 Born           1   4.3717306119894800E-002
 Born           2   1.5903808942645974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3062026728634049     
 Born           1   4.5244362498796466E-002
 Born           2   1.7645101513559012E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7899342705174446     
 Born           1   4.3717306119844125E-002
 Born           2   1.5903808943088424E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5840567604678917     
 Born           1   4.3717306119891650E-002
 Born           2   1.5903808941493869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1536820986299867     
 Born           1   4.3717306119848663E-002
 Born           2   1.5903808942350665E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7941224996919898     
 Born           1   4.5244362498793968E-002
 Born           2   1.7645101512945267E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   515.41849233806386     
 Born           1   1.1781148140302579E-002
 Born           2   1.8956577693006065E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.10268206572158     
 Born           1   4.5244362498792386E-002
 Born           2   1.7645101513606078E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7899342705172829     
 Born           1   4.3717306119860737E-002
 Born           2   1.5903808941164464E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1536820986310081     
 Born           1   4.3717306119901315E-002
 Born           2   1.5903808942095479E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.5840567604671634     
 Born           1   4.3717306119858482E-002
 Born           2   1.5903808941101499E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7941224996918095     
 Born           1   4.5244362498793100E-002
 Born           2   1.7645101513595095E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.3103968953618459     
 Born           1   4.3717306119901801E-002
 Born           2   1.5903808941935253E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.5840567604660531     
 Born           1   4.3717306119894800E-002
 Born           2   1.5903808942645974E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.3062026728634049     
 Born           1   4.5244362498796466E-002
 Born           2   1.7645101513559012E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7899342705174446     
 Born           1   4.3717306119844125E-002
 Born           2   1.5903808943088424E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.5840567604678917     
 Born           1   4.3717306119891650E-002
 Born           2   1.5903808941493869E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1536820986299867     
 Born           1   4.3717306119848663E-002
 Born           2   1.5903808942350665E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7941224996919898     
 Born           1   4.5244362498793968E-002
 Born           2   1.7645101512945267E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   407.71514107774954     
 Born           1   1.0618337938718213E-002
 Born           2   1.6103233436765525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   386.99825204051785     
 Born           1   4.5900699252911535E-002
 Born           2   1.8299949182738580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8696337702962564     
 Born           1   4.4300227816180149E-002
 Born           2   1.6472186912993878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2233088530932248     
 Born           1   4.4300227816237069E-002
 Born           2   1.6472186911061071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7435894478147986     
 Born           1   4.4300227816181550E-002
 Born           2   1.6472186912765567E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8739556892671443     
 Born           1   4.5900699252917010E-002
 Born           2   1.8299949182199910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4498073688147990     
 Born           1   4.4300227816226466E-002
 Born           2   1.6472186912402050E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7435894478136689     
 Born           1   4.4300227816240816E-002
 Born           2   1.6472186910599610E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4454418717598578     
 Born           1   4.5900699252934461E-002
 Born           2   1.8299949180457858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8696337702964154     
 Born           1   4.4300227816188573E-002
 Born           2   1.6472186910883411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7435894478155554     
 Born           1   4.4300227816233356E-002
 Born           2   1.6472186912043442E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2233088530921670     
 Born           1   4.4300227816186678E-002
 Born           2   1.6472186912569462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8739556892673290     
 Born           1   4.5900699252928133E-002
 Born           2   1.8299949181723921E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   482.31099246302591     
 Born           1   1.0618337938718213E-002
 Born           2   1.6103233436765525E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   386.99825204051785     
 Born           1   4.5900699252911535E-002
 Born           2   1.8299949182738580E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8696337702962564     
 Born           1   4.4300227816180149E-002
 Born           2   1.6472186912993878E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2233088530932248     
 Born           1   4.4300227816237069E-002
 Born           2   1.6472186911061071E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7435894478147986     
 Born           1   4.4300227816181550E-002
 Born           2   1.6472186912765567E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8739556892671443     
 Born           1   4.5900699252917010E-002
 Born           2   1.8299949182199910E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4498073688147990     
 Born           1   4.4300227816226466E-002
 Born           2   1.6472186912402050E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7435894478136689     
 Born           1   4.4300227816240816E-002
 Born           2   1.6472186910599610E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4454418717598578     
 Born           1   4.5900699252934461E-002
 Born           2   1.8299949180457858E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8696337702964154     
 Born           1   4.4300227816188573E-002
 Born           2   1.6472186910883411E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7435894478155554     
 Born           1   4.4300227816233356E-002
 Born           2   1.6472186912043442E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2233088530921670     
 Born           1   4.4300227816186678E-002
 Born           2   1.6472186912569462E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8739556892673290     
 Born           1   4.5900699252928133E-002
 Born           2   1.8299949181723921E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   405.53699455467694     
 Born           1   9.8417361530839607E-003
 Born           2   1.3963292017148377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   384.94092277502659     
 Born           1   4.6224298221465857E-002
 Born           2   1.8841492123576297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9144523354106990     
 Born           1   4.4560135855358597E-002
 Born           2   1.6937387736303328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2626997547945216     
 Born           1   4.4560135855397351E-002
 Born           2   1.6937387735653544E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8333319966588881     
 Born           1   4.4560135855346260E-002
 Born           2   1.6937387736762162E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9188796752767452     
 Born           1   4.6224298221445227E-002
 Born           2   1.8841492124674041E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5287272357038386     
 Born           1   4.4560135855392619E-002
 Born           2   1.6937387735046391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8333319966577353     
 Born           1   4.4560135855393972E-002
 Born           2   1.6937387735336585E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5242176092812496     
 Born           1   4.6224298221453138E-002
 Born           2   1.8841492125384310E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9144523354108580     
 Born           1   4.4560135855356592E-002
 Born           2   1.6937387734870452E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8333319966596644     
 Born           1   4.4560135855387289E-002
 Born           2   1.6937387735193484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2626997547934176     
 Born           1   4.4560135855355995E-002
 Born           2   1.6937387736435988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9188796752769326     
 Born           1   4.6224298221463671E-002
 Born           2   1.8841492124552526E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.14317656941222     
 Born           1   9.8417361530839607E-003
 Born           2   1.3963292017148377E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   384.94092277502659     
 Born           1   4.6224298221465857E-002
 Born           2   1.8841492123576297E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9144523354106990     
 Born           1   4.4560135855358597E-002
 Born           2   1.6937387736303328E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2626997547945216     
 Born           1   4.4560135855397351E-002
 Born           2   1.6937387735653544E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8333319966588881     
 Born           1   4.4560135855346260E-002
 Born           2   1.6937387736762162E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9188796752767452     
 Born           1   4.6224298221445227E-002
 Born           2   1.8841492124674041E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5287272357038386     
 Born           1   4.4560135855392619E-002
 Born           2   1.6937387735046391E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8333319966577353     
 Born           1   4.4560135855393972E-002
 Born           2   1.6937387735336585E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5242176092812496     
 Born           1   4.6224298221453138E-002
 Born           2   1.8841492125384310E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9144523354108580     
 Born           1   4.4560135855356592E-002
 Born           2   1.6937387734870452E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8333319966596644     
 Born           1   4.4560135855387289E-002
 Born           2   1.6937387735193484E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2626997547934176     
 Born           1   4.4560135855355995E-002
 Born           2   1.6937387736435988E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9188796752769326     
 Born           1   4.6224298221463671E-002
 Born           2   1.8841492124552526E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   401.65550457073380     
 Born           1   9.3492851282689551E-003
 Born           2   1.2430474984852778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   380.58441496402048     
 Born           1   4.6084362807154632E-002
 Born           2   1.9200121323542454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9100368694107521     
 Born           1   4.4373118857241267E-002
 Born           2   1.7237687941987594E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2593843916285854     
 Born           1   4.4373118857298423E-002
 Born           2   1.7237687942048407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8245626321524711     
 Born           1   4.4373118857247096E-002
 Born           2   1.7237687941191362E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9145257792449986     
 Born           1   4.6084362807161022E-002
 Born           2   1.9200121323269267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5222015050709317     
 Born           1   4.4373118857297569E-002
 Born           2   1.7237687941984976E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8245626321513218     
 Born           1   4.4373118857299901E-002
 Born           2   1.7237687942062591E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5175922753479298     
 Born           1   4.6084362807149649E-002
 Born           2   1.9200121323446019E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9100368694109102     
 Born           1   4.4373118857253195E-002
 Born           2   1.7237687942331636E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8245626321532598     
 Born           1   4.4373118857307776E-002
 Born           2   1.7237687941438570E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2593843916274645     
 Born           1   4.4373118857228062E-002
 Born           2   1.7237687942954421E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9145257792451877     
 Born           1   4.6084362807158392E-002
 Born           2   1.9200121323576259E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   446.60579633148836     
 Born           1   9.3492851282689551E-003
 Born           2   1.2430474984852778E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   380.58441496402048     
 Born           1   4.6084362807154632E-002
 Born           2   1.9200121323542454E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9100368694107521     
 Born           1   4.4373118857241267E-002
 Born           2   1.7237687941987594E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2593843916285854     
 Born           1   4.4373118857298423E-002
 Born           2   1.7237687942048407E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8245626321524711     
 Born           1   4.4373118857247096E-002
 Born           2   1.7237687941191362E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9145257792449986     
 Born           1   4.6084362807161022E-002
 Born           2   1.9200121323269267E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5222015050709317     
 Born           1   4.4373118857297569E-002
 Born           2   1.7237687941984976E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8245626321513218     
 Born           1   4.4373118857299901E-002
 Born           2   1.7237687942062591E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5175922753479298     
 Born           1   4.6084362807149649E-002
 Born           2   1.9200121323446019E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9100368694109102     
 Born           1   4.4373118857253195E-002
 Born           2   1.7237687942331636E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8245626321532598     
 Born           1   4.4373118857307776E-002
 Born           2   1.7237687941438570E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2593843916274645     
 Born           1   4.4373118857228062E-002
 Born           2   1.7237687942954421E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9145257792451877     
 Born           1   4.6084362807158392E-002
 Born           2   1.9200121323576259E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   395.41977153989217     
 Born           1   9.0486445061912658E-003
 Born           2   1.1376341699521140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   373.58079997599026     
 Born           1   4.5417187631633119E-002
 Born           2   1.9328278735519780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8490556839230123     
 Born           1   4.3680524241858025E-002
 Born           2   1.7331480280120590E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2069770506496784     
 Born           1   4.3680524241911614E-002
 Born           2   1.7331480278786330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7026079256642959     
 Born           1   4.3680524241863604E-002
 Born           2   1.7331480279576881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8535522607919797     
 Born           1   4.5417187631640592E-002
 Born           2   1.9328278734573345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4174481619471244     
 Born           1   4.3680524241895932E-002
 Born           2   1.7331480279045937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7026079256631714     
 Born           1   4.3680524241898340E-002
 Born           2   1.7331480279549942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4127960193527045     
 Born           1   4.5417187631649654E-002
 Born           2   1.9328278735320685E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8490556839231731     
 Born           1   4.3680524241849095E-002
 Born           2   1.7331480278925655E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7026079256650934     
 Born           1   4.3680524241906743E-002
 Born           2   1.7331480280071635E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2069770506485566     
 Born           1   4.3680524241846888E-002
 Born           2   1.7331480279692587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8535522607921617     
 Born           1   4.5417187631637802E-002
 Born           2   1.9328278735007587E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   436.65520540102432     
 Born           1   9.0486445061912658E-003
 Born           2   1.1376341699521140E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   373.58079997599026     
 Born           1   4.5417187631633119E-002
 Born           2   1.9328278735519780E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8490556839230123     
 Born           1   4.3680524241858025E-002
 Born           2   1.7331480280120590E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2069770506496784     
 Born           1   4.3680524241911614E-002
 Born           2   1.7331480278786330E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7026079256642959     
 Born           1   4.3680524241863604E-002
 Born           2   1.7331480279576881E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8535522607919797     
 Born           1   4.5417187631640592E-002
 Born           2   1.9328278734573345E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4174481619471244     
 Born           1   4.3680524241895932E-002
 Born           2   1.7331480279045937E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7026079256631714     
 Born           1   4.3680524241898340E-002
 Born           2   1.7331480279549942E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4127960193527045     
 Born           1   4.5417187631649654E-002
 Born           2   1.9328278735320685E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8490556839231731     
 Born           1   4.3680524241849095E-002
 Born           2   1.7331480278925655E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7026079256650934     
 Born           1   4.3680524241906743E-002
 Born           2   1.7331480280071635E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2069770506485566     
 Born           1   4.3680524241846888E-002
 Born           2   1.7331480279692587E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8535522607921617     
 Born           1   4.5417187631637802E-002
 Born           2   1.9328278735007587E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   386.38678840333182     
 Born           1   8.8699396455901563E-003
 Born           2   1.0677042041651434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   364.07604401218322     
 Born           1   4.4265637344092439E-002
 Born           2   1.9221537221172864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7355263316830598     
 Born           1   4.2526355493023721E-002
 Born           2   1.7215964390545282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1089369454066302     
 Born           1   4.2526355493073327E-002
 Born           2   1.7215964388911140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4755031742406235     
 Born           1   4.2526355493028287E-002
 Born           2   1.7215964390336567E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7399768640873212     
 Born           1   4.4265637344089531E-002
 Born           2   1.9221537221855039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2213828914476146     
 Born           1   4.2526355493088065E-002
 Born           2   1.7215964388608257E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4755031742395293     
 Born           1   4.2526355493078268E-002
 Born           2   1.7215964389541002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2167462169770751     
 Born           1   4.4265637344085847E-002
 Born           2   1.9221537220669640E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7355263316832152     
 Born           1   4.2526355493016421E-002
 Born           2   1.7215964390070618E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4755031742414140     
 Born           1   4.2526355493077685E-002
 Born           2   1.7215964389476223E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1089369454055111     
 Born           1   4.2526355493024907E-002
 Born           2   1.7215964390522432E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7399768640875051     
 Born           1   4.4265637344081961E-002
 Born           2   1.9221537221527645E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   429.59127240458429     
 Born           1   8.8699396455901563E-003
 Born           2   1.0677042041651434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.07604401218322     
 Born           1   4.4265637344092439E-002
 Born           2   1.9221537221172864E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7355263316830598     
 Born           1   4.2526355493023721E-002
 Born           2   1.7215964390545282E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1089369454066302     
 Born           1   4.2526355493073327E-002
 Born           2   1.7215964388911140E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4755031742406235     
 Born           1   4.2526355493028287E-002
 Born           2   1.7215964390336567E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7399768640873212     
 Born           1   4.4265637344089531E-002
 Born           2   1.9221537221855039E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.2213828914476146     
 Born           1   4.2526355493088065E-002
 Born           2   1.7215964388608257E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4755031742395293     
 Born           1   4.2526355493078268E-002
 Born           2   1.7215964389541002E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.2167462169770751     
 Born           1   4.4265637344085847E-002
 Born           2   1.9221537220669640E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7355263316832152     
 Born           1   4.2526355493016421E-002
 Born           2   1.7215964390070618E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4755031742414140     
 Born           1   4.2526355493077685E-002
 Born           2   1.7215964389476223E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1089369454055111     
 Born           1   4.2526355493024907E-002
 Born           2   1.7215964390522432E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7399768640875051     
 Born           1   4.4265637344081961E-002
 Born           2   1.9221537221527645E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   374.75053765446427     
 Born           1   8.7656509654649092E-003
 Born           2   1.0227421566680118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   352.85295945399508     
 Born           1   4.2776355427719993E-002
 Born           2   1.8923329226580121E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5846610998363628     
 Born           1   4.1053850353229039E-002
 Born           2   1.6931087307101958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9784412066713735     
 Born           1   4.1053850353281802E-002
 Born           2   1.6931087307236534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1736841824460900     
 Born           1   4.1053850353229823E-002
 Born           2   1.6931087306735942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5890231064227693     
 Born           1   4.2776355427724490E-002
 Born           2   1.8923329224986677E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9603664146392337     
 Born           1   4.1053850353283239E-002
 Born           2   1.6931087306992250E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1736841824450330     
 Born           1   4.1053850353282170E-002
 Born           2   1.6931087307220971E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9557934876157645     
 Born           1   4.2776355427721548E-002
 Born           2   1.8923329225103359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5846610998365120     
 Born           1   4.1053850353226583E-002
 Born           2   1.6931087306803108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1736841824468733     
 Born           1   4.1053850353278340E-002
 Born           2   1.6931087307603426E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9784412066702828     
 Born           1   4.1053850353234500E-002
 Born           2   1.6931087306829132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5890231064229461     
 Born           1   4.2776355427716732E-002
 Born           2   1.8923329224902792E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.38394855357689     
 Born           1   8.7656509654649092E-003
 Born           2   1.0227421566680118E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   352.85295945399508     
 Born           1   4.2776355427719993E-002
 Born           2   1.8923329226580121E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5846610998363628     
 Born           1   4.1053850353229039E-002
 Born           2   1.6931087307101958E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9784412066713735     
 Born           1   4.1053850353281802E-002
 Born           2   1.6931087307236534E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.1736841824460900     
 Born           1   4.1053850353229823E-002
 Born           2   1.6931087306735942E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5890231064227693     
 Born           1   4.2776355427724490E-002
 Born           2   1.8923329224986677E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9603664146392337     
 Born           1   4.1053850353283239E-002
 Born           2   1.6931087306992250E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.1736841824450330     
 Born           1   4.1053850353282170E-002
 Born           2   1.6931087307220971E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9557934876157645     
 Born           1   4.2776355427721548E-002
 Born           2   1.8923329225103359E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5846610998365120     
 Born           1   4.1053850353226583E-002
 Born           2   1.6931087306803108E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.1736841824468733     
 Born           1   4.1053850353278340E-002
 Born           2   1.6931087307603426E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9784412066702828     
 Born           1   4.1053850353234500E-002
 Born           2   1.6931087306829132E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5890231064229461     
 Born           1   4.2776355427716732E-002
 Born           2   1.8923329224902792E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   361.40701845819200     
 Born           1   8.7055658918020508E-003
 Born           2   9.9461584233553068E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.11002712895856     
 Born           1   4.1153835415875542E-002
 Born           2   1.8509576170412645E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4180565579576383     
 Born           1   3.9460827077867466E-002
 Born           2   1.6545542884676556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8342159663149959     
 Born           1   3.9460827077927828E-002
 Born           2   1.6545542885121402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8403625357909998     
 Born           1   3.9460827077876466E-002
 Born           2   1.6545542884354093E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4223060036419080     
 Born           1   4.1153835415870164E-002
 Born           2   1.8509576170294746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6718641419640221     
 Born           1   3.9460827077925816E-002
 Born           2   1.6545542885062185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8403625357899802     
 Born           1   3.9460827077933781E-002
 Born           2   1.6545542884833185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6673849746739204     
 Born           1   4.1153835415866875E-002
 Born           2   1.8509576170425059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4180565579577848     
 Born           1   3.9460827077873344E-002
 Born           2   1.6545542883856753E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8403625357917530     
 Born           1   3.9460827077938444E-002
 Born           2   1.6545542884409566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8342159663139346     
 Born           1   3.9460827077874107E-002
 Born           2   1.6545542884011634E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4223060036420687     
 Born           1   4.1153835415866147E-002
 Born           2   1.8509576170643976E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   420.44190348374076     
 Born           1   8.7055658918020508E-003
 Born           2   9.9461584233553068E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.11002712895856     
 Born           1   4.1153835415875542E-002
 Born           2   1.8509576170412645E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4180565579576383     
 Born           1   3.9460827077867466E-002
 Born           2   1.6545542884676556E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8342159663149959     
 Born           1   3.9460827077927828E-002
 Born           2   1.6545542885121402E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.8403625357909998     
 Born           1   3.9460827077876466E-002
 Born           2   1.6545542884354093E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4223060036419080     
 Born           1   4.1153835415870164E-002
 Born           2   1.8509576170294746E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.6718641419640221     
 Born           1   3.9460827077925816E-002
 Born           2   1.6545542885062185E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.8403625357899802     
 Born           1   3.9460827077933781E-002
 Born           2   1.6545542884833185E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.6673849746739204     
 Born           1   4.1153835415866875E-002
 Born           2   1.8509576170425059E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4180565579577848     
 Born           1   3.9460827077873344E-002
 Born           2   1.6545542883856753E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.8403625357917530     
 Born           1   3.9460827077938444E-002
 Born           2   1.6545542884409566E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8342159663139346     
 Born           1   3.9460827077874107E-002
 Born           2   1.6545542884011634E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4223060036420687     
 Born           1   4.1153835415866147E-002
 Born           2   1.8509576170643976E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   347.66495179914619     
 Born           1   8.6713084289455795E-003
 Born           2   9.7747788577137666E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.09651830397064     
 Born           1   3.9602031221605716E-002
 Born           2   1.8064277286467987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2574597207908793     
 Born           1   3.7943526515834360E-002
 Born           2   1.6134850556646780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6951279241662669     
 Born           1   3.7943526515895207E-002
 Born           2   1.6134850556712136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5190521797811396     
 Born           1   3.7943526515836178E-002
 Born           2   1.6134850556346353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2615924864518462     
 Born           1   3.9602031221600525E-002
 Born           2   1.8064277286157431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3936248233168067     
 Born           1   3.7943526515894152E-002
 Born           2   1.6134850556293271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5190521797801733     
 Born           1   3.7943526515893659E-002
 Born           2   1.6134850556532218E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3892489330730209     
 Born           1   3.9602031221600886E-002
 Born           2   1.8064277285918088E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2574597207910214     
 Born           1   3.7943526515840778E-002
 Born           2   1.6134850556322422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5190521797818732     
 Born           1   3.7943526515896560E-002
 Born           2   1.6134850556602653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6951279241652264     
 Born           1   3.7943526515841992E-002
 Born           2   1.6134850556103370E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2615924864519998     
 Born           1   3.9602031221597112E-002
 Born           2   1.8064277286922666E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   417.44423969368910     
 Born           1   8.6713084289455795E-003
 Born           2   9.7747788577137666E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.09651830397064     
 Born           1   3.9602031221605716E-002
 Born           2   1.8064277286467987E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2574597207908793     
 Born           1   3.7943526515834360E-002
 Born           2   1.6134850556646780E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6951279241662669     
 Born           1   3.7943526515895207E-002
 Born           2   1.6134850556712136E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.5190521797811396     
 Born           1   3.7943526515836178E-002
 Born           2   1.6134850556346353E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2615924864518462     
 Born           1   3.9602031221600525E-002
 Born           2   1.8064277286157431E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.3936248233168067     
 Born           1   3.7943526515894152E-002
 Born           2   1.6134850556293271E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.5190521797801733     
 Born           1   3.7943526515893659E-002
 Born           2   1.6134850556532218E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.3892489330730209     
 Born           1   3.9602031221600886E-002
 Born           2   1.8064277285918088E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2574597207910214     
 Born           1   3.7943526515840778E-002
 Born           2   1.6134850556322422E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.5190521797818732     
 Born           1   3.7943526515896560E-002
 Born           2   1.6134850556602653E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6951279241652264     
 Born           1   3.7943526515841992E-002
 Born           2   1.6134850556103370E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2615924864519998     
 Born           1   3.9602031221597112E-002
 Born           2   1.8064277286922666E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   334.84028095566134     
 Born           1   8.6520630170186536E-003
 Born           2   9.6736160001364642E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   320.84134856960156     
 Born           1   3.8284874591744684E-002
 Born           2   1.7660210364245992E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1204840603424291     
 Born           1   3.6658993667253684E-002
 Born           2   1.5764167738168582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5764642004266465     
 Born           1   3.6658993667298821E-002
 Born           2   1.5764167738703444E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2449970457226271     
 Born           1   3.6658993667250554E-002
 Born           2   1.5764167738299681E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1245130141237212     
 Born           1   3.8284874591733353E-002
 Born           2   1.7660210364935767E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1562364783070285     
 Born           1   3.6658993667300077E-002
 Born           2   1.5764167738331936E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2449970457216821     
 Born           1   3.6658993667301125E-002
 Born           2   1.5764167738197034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1519554413707782     
 Born           1   3.8284874591732673E-002
 Born           2   1.7660210364690956E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1204840603425605     
 Born           1   3.6658993667254412E-002
 Born           2   1.5764167738633274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2449970457233643     
 Born           1   3.6658993667303054E-002
 Born           2   1.5764167738241248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5764642004256282     
 Born           1   3.6658993667256348E-002
 Born           2   1.5764167738486053E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1245130141238686     
 Born           1   3.8284874591733964E-002
 Born           2   1.7660210365043772E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   415.22858623812283     
 Born           1   8.6520630170186536E-003
 Born           2   9.6736160001364642E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   320.84134856960156     
 Born           1   3.8284874591744684E-002
 Born           2   1.7660210364245992E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1204840603424291     
 Born           1   3.6658993667253684E-002
 Born           2   1.5764167738168582E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.5764642004266465     
 Born           1   3.6658993667298821E-002
 Born           2   1.5764167738703444E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.2449970457226271     
 Born           1   3.6658993667250554E-002
 Born           2   1.5764167738299681E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1245130141237212     
 Born           1   3.8284874591733353E-002
 Born           2   1.7660210364935767E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.1562364783070285     
 Born           1   3.6658993667300077E-002
 Born           2   1.5764167738331936E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.2449970457216821     
 Born           1   3.6658993667301125E-002
 Born           2   1.5764167738197034E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.1519554413707782     
 Born           1   3.8284874591732673E-002
 Born           2   1.7660210364690956E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1204840603425605     
 Born           1   3.6658993667254412E-002
 Born           2   1.5764167738633274E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.2449970457233643     
 Born           1   3.6658993667303054E-002
 Born           2   1.5764167738241248E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.5764642004256282     
 Born           1   3.6658993667256348E-002
 Born           2   1.5764167738486053E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1245130141238686     
 Born           1   3.8284874591733964E-002
 Born           2   1.7660210365043772E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   323.97480322574239     
 Born           1   8.6416675531300717E-003
 Born           2   9.6171737286615611E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   314.05715882978103     
 Born           1   3.7314325473171268E-002
 Born           2   1.7350507810925920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0192480145406320     
 Born           1   3.5714026064475692E-002
 Born           2   1.5480900233227486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4887469228663779     
 Born           1   3.5714026064520510E-002
 Born           2   1.5480900234257302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0424462586201457     
 Born           1   3.5714026064475442E-002
 Born           2   1.5480900233099965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0231982737187932     
 Born           1   3.7314325473174474E-002
 Born           2   1.7350507811469908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9807537289247854     
 Born           1   3.5714026064521072E-002
 Born           2   1.5480900234289115E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0424462586192327     
 Born           1   3.5714026064530273E-002
 Born           2   1.5480900233730228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9765458979363686     
 Born           1   3.7314325473175425E-002
 Born           2   1.7350507811372039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0192480145407634     
 Born           1   3.5714026064484115E-002
 Born           2   1.5480900233318895E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0424462586208811     
 Born           1   3.5714026064516798E-002
 Born           2   1.5480900234190770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4887469228653996     
 Born           1   3.5714026064480688E-002
 Born           2   1.5480900232900702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0231982737189425     
 Born           1   3.7314325473171969E-002
 Born           2   1.7350507811020040E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.71993327951895     
 Born           1   8.6416675531300717E-003
 Born           2   9.6171737286615611E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.05715882978103     
 Born           1   3.7314325473171268E-002
 Born           2   1.7350507810925920E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.0192480145406320     
 Born           1   3.5714026064475692E-002
 Born           2   1.5480900233227486E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4887469228663779     
 Born           1   3.5714026064520510E-002
 Born           2   1.5480900234257302E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.0424462586201457     
 Born           1   3.5714026064475442E-002
 Born           2   1.5480900233099965E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.0231982737187932     
 Born           1   3.7314325473174474E-002
 Born           2   1.7350507811469908E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.9807537289247854     
 Born           1   3.5714026064521072E-002
 Born           2   1.5480900234289115E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.0424462586192327     
 Born           1   3.5714026064530273E-002
 Born           2   1.5480900233730228E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.9765458979363686     
 Born           1   3.7314325473175425E-002
 Born           2   1.7350507811372039E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.0192480145407634     
 Born           1   3.5714026064484115E-002
 Born           2   1.5480900233318895E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.0424462586208811     
 Born           1   3.5714026064516798E-002
 Born           2   1.5480900234190770E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4887469228653996     
 Born           1   3.5714026064480688E-002
 Born           2   1.5480900232900702E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.0231982737189425     
 Born           1   3.7314325473171969E-002
 Born           2   1.7350507811020040E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   315.74966551924194     
 Born           1   8.6367909439216493E-003
 Born           2   9.5902316931856143E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   310.16697415431588     
 Born           1   3.6756340585901222E-002
 Born           2   1.7168512073328896E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9609446304917801     
 Born           1   3.5171260490024628E-002
 Born           2   1.5314706683187658E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4382241846949504     
 Born           1   3.5171260490069807E-002
 Born           2   1.5314706683805160E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9257935186539896     
 Born           1   3.5171260490024975E-002
 Born           2   1.5314706683163345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9648489183023594     
 Born           1   3.6756340585898412E-002
 Born           2   1.7168512073044071E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8796794468455582     
 Born           1   3.5171260490069481E-002
 Born           2   1.5314706683934235E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9257935186531059     
 Born           1   3.5171260490071896E-002
 Born           2   1.5314706684020545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8755147995788288     
 Born           1   3.6756340585895317E-002
 Born           2   1.7168512072975720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9609446304919080     
 Born           1   3.5171260490016829E-002
 Born           2   1.5314706683622375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9257935186546833     
 Born           1   3.5171260490073998E-002
 Born           2   1.5314706684254058E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4382241846939579     
 Born           1   3.5171260490011597E-002
 Born           2   1.5314706683736029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9648489183024971     
 Born           1   3.6756340585896316E-002
 Born           2   1.7168512073388245E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   412.88733855016369     
 Born           1   8.6367909439216493E-003
 Born           2   9.5902316931856143E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.16697415431588     
 Born           1   3.6756340585901222E-002
 Born           2   1.7168512073328896E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9609446304917801     
 Born           1   3.5171260490024628E-002
 Born           2   1.5314706683187658E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4382241846949504     
 Born           1   3.5171260490069807E-002
 Born           2   1.5314706683805160E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9257935186539896     
 Born           1   3.5171260490024975E-002
 Born           2   1.5314706683163345E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9648489183023594     
 Born           1   3.6756340585898412E-002
 Born           2   1.7168512073044071E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8796794468455582     
 Born           1   3.5171260490069481E-002
 Born           2   1.5314706683934235E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9257935186531059     
 Born           1   3.5171260490071896E-002
 Born           2   1.5314706684020545E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8755147995788288     
 Born           1   3.6756340585895317E-002
 Born           2   1.7168512072975720E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9609446304919080     
 Born           1   3.5171260490016829E-002
 Born           2   1.5314706683622375E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9257935186546833     
 Born           1   3.5171260490073998E-002
 Born           2   1.5314706684254058E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4382241846939579     
 Born           1   3.5171260490011597E-002
 Born           2   1.5314706683736029E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9648489183024971     
 Born           1   3.6756340585896316E-002
 Born           2   1.7168512073388245E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.02017753947337     
 Born           1   8.6234120915711244E-003
 Born           2   9.5152018052159143E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   295.11663498176290     
 Born           1   3.4590472263785185E-002
 Born           2   1.6438903925414816E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7340359075917511     
 Born           1   3.3067511053223766E-002
 Born           2   1.4649981978446776E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2415670556985119     
 Born           1   3.3067511053284093E-002
 Born           2   1.4649981979084198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4717933166740238     
 Born           1   3.3067511053228874E-002
 Born           2   1.4649981978502236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7377574411010004     
 Born           1   3.4590472263783215E-002
 Born           2   1.6438903925727449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4862468868576819     
 Born           1   3.3067511053281262E-002
 Born           2   1.4649981978887157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4717933166731978     
 Born           1   3.3067511053281179E-002
 Born           2   1.4649981978569188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4822563479826059     
 Born           1   3.4590472263784103E-002
 Born           2   1.6438903926041103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7340359075918617     
 Born           1   3.3067511053224974E-002
 Born           2   1.4649981978589419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4717933166746926     
 Born           1   3.3067511053277467E-002
 Born           2   1.4649981978712295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2415670556975824     
 Born           1   3.3067511053227992E-002
 Born           2   1.4649981978629410E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7377574411011341     
 Born           1   3.4590472263781348E-002
 Born           2   1.6438903925477296E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   409.81722682183357     
 Born           1   8.6234120915711244E-003
 Born           2   9.5152018052159143E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.11663498176290     
 Born           1   3.4590472263785185E-002
 Born           2   1.6438903925414816E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.7340359075917511     
 Born           1   3.3067511053223766E-002
 Born           2   1.4649981978446776E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.2415670556985119     
 Born           1   3.3067511053284093E-002
 Born           2   1.4649981979084198E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.4717933166740238     
 Born           1   3.3067511053228874E-002
 Born           2   1.4649981978502236E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.7377574411010004     
 Born           1   3.4590472263783215E-002
 Born           2   1.6438903925727449E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.4862468868576819     
 Born           1   3.3067511053281262E-002
 Born           2   1.4649981978887157E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.4717933166731978     
 Born           1   3.3067511053281179E-002
 Born           2   1.4649981978569188E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.4822563479826059     
 Born           1   3.4590472263784103E-002
 Born           2   1.6438903926041103E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.7340359075918617     
 Born           1   3.3067511053224974E-002
 Born           2   1.4649981978589419E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.4717933166746926     
 Born           1   3.3067511053277467E-002
 Born           2   1.4649981978712295E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.2415670556975824     
 Born           1   3.3067511053227992E-002
 Born           2   1.4649981978629410E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.7377574411011341     
 Born           1   3.4590472263781348E-002
 Born           2   1.6438903925477296E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   309.96791593995414     
 Born           1   8.6102967271437375E-003
 Born           2   9.4698439917759444E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   245.33940812472409     
 Born           1   2.7392144993979746E-002
 Born           2   1.3818464264691923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9746843669232512     
 Born           1   2.6102398488541508E-002
 Born           2   1.2274926624728259E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5831984787116165     
 Born           1   2.6102398488586493E-002
 Born           2   1.2274926625353331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9524455198549999     
 Born           1   2.6102398488544010E-002
 Born           2   1.2274926624737328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9777611911911248     
 Born           1   2.7392144993977512E-002
 Born           2   1.3818464264328626E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1690604940394635     
 Born           1   2.6102398488583794E-002
 Born           2   1.2274926625643084E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9524455198543320     
 Born           1   2.6102398488587638E-002
 Born           2   1.2274926625690927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1657046850316872     
 Born           1   2.7392144993975475E-002
 Born           2   1.3818464264415300E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9746843669233489     
 Born           1   2.6102398488536706E-002
 Born           2   1.2274926625528969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9524455198555666     
 Born           1   2.6102398488587798E-002
 Born           2   1.2274926625269186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5831984787108335     
 Born           1   2.6102398488540412E-002
 Born           2   1.2274926625063443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9777611911912403     
 Born           1   2.7392144993977390E-002
 Born           2   1.3818464264580746E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   400.07356325367743     
 Born           1   8.6102967271437375E-003
 Born           2   9.4698439917759444E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   245.33940812472409     
 Born           1   2.7392144993979746E-002
 Born           2   1.3818464264691923E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9746843669232512     
 Born           1   2.6102398488541508E-002
 Born           2   1.2274926624728259E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5831984787116165     
 Born           1   2.6102398488586493E-002
 Born           2   1.2274926625353331E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9524455198549999     
 Born           1   2.6102398488544010E-002
 Born           2   1.2274926624737328E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9777611911911248     
 Born           1   2.7392144993977512E-002
 Born           2   1.3818464264328626E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1690604940394635     
 Born           1   2.6102398488583794E-002
 Born           2   1.2274926625643084E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9524455198543320     
 Born           1   2.6102398488587638E-002
 Born           2   1.2274926625690927E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1657046850316872     
 Born           1   2.7392144993975475E-002
 Born           2   1.3818464264415300E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9746843669233489     
 Born           1   2.6102398488536706E-002
 Born           2   1.2274926625528969E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9524455198555666     
 Born           1   2.6102398488587798E-002
 Born           2   1.2274926625269186E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5831984787108335     
 Born           1   2.6102398488540412E-002
 Born           2   1.2274926625063443E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9777611911912403     
 Born           1   2.7392144993977390E-002
 Born           2   1.3818464264580746E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   253.48243792658877     
 Born           1   8.6071194329165636E-003
 Born           2   9.5734791103275016E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   201.17890776316898     
 Born           1   2.1010870404801152E-002
 Born           2   1.1306388733201537E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2959934659912662     
 Born           1   1.9956911134176240E-002
 Born           2   1.0008645699364065E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9945052798642251     
 Born           1   1.9956911134213454E-002
 Born           2   1.0008645700279400E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5944534067765410     
 Born           1   1.9956911134175550E-002
 Born           2   1.0008645699467304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2984599862022423     
 Born           1   2.1010870404797374E-002
 Born           2   1.1306388733000148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9912175759844093     
 Born           1   1.9956911134213346E-002
 Born           2   1.0008645700172993E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5944534067760179     
 Born           1   1.9956911134213762E-002
 Born           2   1.0008645700441800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9884825722497834     
 Born           1   2.1010870404798262E-002
 Born           2   1.1306388733183759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2959934659913457     
 Born           1   1.9956911134176497E-002
 Born           2   1.0008645699800920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5944534067770038     
 Born           1   1.9956911134209533E-002
 Born           2   1.0008645699788325E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9945052798635750     
 Born           1   1.9956911134177500E-002
 Born           2   1.0008645699579760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2984599862023272     
 Born           1   2.1010870404797183E-002
 Born           2   1.1306388733230353E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   390.23023667738022     
 Born           1   8.6071194329165636E-003
 Born           2   9.5734791103275016E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   201.17890776316898     
 Born           1   2.1010870404801152E-002
 Born           2   1.1306388733201537E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2959934659912662     
 Born           1   1.9956911134176240E-002
 Born           2   1.0008645699364065E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9945052798642251     
 Born           1   1.9956911134213454E-002
 Born           2   1.0008645700279400E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5944534067765410     
 Born           1   1.9956911134175550E-002
 Born           2   1.0008645699467304E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2984599862022423     
 Born           1   2.1010870404797374E-002
 Born           2   1.1306388733000148E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9912175759844093     
 Born           1   1.9956911134213346E-002
 Born           2   1.0008645700172993E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5944534067760179     
 Born           1   1.9956911134213762E-002
 Born           2   1.0008645700441800E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9884825722497834     
 Born           1   2.1010870404798262E-002
 Born           2   1.1306388733183759E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2959934659913457     
 Born           1   1.9956911134176497E-002
 Born           2   1.0008645699800920E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5944534067770038     
 Born           1   1.9956911134209533E-002
 Born           2   1.0008645699788325E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9945052798635750     
 Born           1   1.9956911134177500E-002
 Born           2   1.0008645699579760E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2984599862023272     
 Born           1   2.1010870404797183E-002
 Born           2   1.1306388733230353E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   199.11882725548983     
 Born           1   8.5262844032496891E-003
 Born           2   9.4138280329152187E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   203.49468805876731     
 Born           1   2.0102039872220766E-002
 Born           2   1.1175166399664144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2068377953336906     
 Born           1   1.9044164874066911E-002
 Born           2   9.8800911764210291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9174642033397833     
 Born           1   1.9044164874101929E-002
 Born           2   9.8800911764388520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4161062600926275     
 Born           1   1.9044164874067595E-002
 Born           2   9.8800911762087328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2092685093306863     
 Born           1   2.0102039872225037E-002
 Born           2   1.1175166399002458E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8371474659230485     
 Born           1   1.9044164874101106E-002
 Born           2   9.8800911769567388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4161062600921284     
 Born           1   1.9044164874101734E-002
 Born           2   9.8800911767706531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8344247883082545     
 Born           1   2.0102039872223004E-002
 Born           2   1.1175166399006965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2068377953337599     
 Born           1   1.9044164874069795E-002
 Born           2   9.8800911761677039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4161062600930725     
 Born           1   1.9044164874104420E-002
 Born           2   9.8800911763121332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9174642033391394     
 Born           1   1.9044164874067564E-002
 Born           2   9.8800911763847910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2092685093307667     
 Born           1   2.0102039872223823E-002
 Born           2   1.1175166398974884E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   386.18311466643655     
 Born           1   8.5262844032496891E-003
 Born           2   9.4138280329152187E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   203.49468805876731     
 Born           1   2.0102039872220766E-002
 Born           2   1.1175166399664144E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2068377953336906     
 Born           1   1.9044164874066911E-002
 Born           2   9.8800911764210291E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9174642033397833     
 Born           1   1.9044164874101929E-002
 Born           2   9.8800911764388520E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4161062600926275     
 Born           1   1.9044164874067595E-002
 Born           2   9.8800911762087328E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2092685093306863     
 Born           1   2.0102039872225037E-002
 Born           2   1.1175166399002458E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8371474659230485     
 Born           1   1.9044164874101106E-002
 Born           2   9.8800911769567388E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4161062600921284     
 Born           1   1.9044164874101734E-002
 Born           2   9.8800911767706531E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8344247883082545     
 Born           1   2.0102039872223004E-002
 Born           2   1.1175166399006965E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2068377953337599     
 Born           1   1.9044164874069795E-002
 Born           2   9.8800911761677039E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4161062600930725     
 Born           1   1.9044164874104420E-002
 Born           2   9.8800911763121332E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9174642033391394     
 Born           1   1.9044164874067564E-002
 Born           2   9.8800911763847910E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2092685093307667     
 Born           1   2.0102039872223823E-002
 Born           2   1.1175166398974884E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   198.19636523830673     
 Born           1   8.3763896185490294E-003
 Born           2   9.0449054977642960E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   227.33069260455792     
 Born           1   2.0897712620399633E-002
 Born           2   1.2004269314652520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3087720040840556     
 Born           1   1.9722882981300802E-002
 Born           2   1.0604877556535022E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0065601055926896     
 Born           1   1.9722882981338691E-002
 Born           2   1.0604877556678347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6201683102580811     
 Born           1   1.9722882981300236E-002
 Born           2   1.0604877556491142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3113963440520333     
 Born           1   2.0897712620397298E-002
 Born           2   1.2004269315021066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0155732197467175     
 Born           1   1.9722882981338868E-002
 Born           2   1.0604877556847748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6201683102575561     
 Born           1   1.9722882981339833E-002
 Born           2   1.0604877557232977E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0125981878855912     
 Born           1   2.0897712620397212E-002
 Born           2   1.2004269314849298E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3087720040841289     
 Born           1   1.9722882981300743E-002
 Born           2   1.0604877556519612E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6201683102585811     
 Born           1   1.9722882981340624E-002
 Born           2   1.0604877556445502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0065601055919871     
 Born           1   1.9722882981298047E-002
 Born           2   1.0604877556572934E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3113963440521226     
 Born           1   2.0897712620400015E-002
 Born           2   1.2004269315046706E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   382.87571670684554     
 Born           1   8.3763896185490294E-003
 Born           2   9.0449054977642960E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   227.33069260455792     
 Born           1   2.0897712620399633E-002
 Born           2   1.2004269314652520E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3087720040840556     
 Born           1   1.9722882981300802E-002
 Born           2   1.0604877556535022E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0065601055926896     
 Born           1   1.9722882981338691E-002
 Born           2   1.0604877556678347E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6201683102580811     
 Born           1   1.9722882981300236E-002
 Born           2   1.0604877556491142E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3113963440520333     
 Born           1   2.0897712620397298E-002
 Born           2   1.2004269315021066E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0155732197467175     
 Born           1   1.9722882981338868E-002
 Born           2   1.0604877556847748E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6201683102575561     
 Born           1   1.9722882981339833E-002
 Born           2   1.0604877557232977E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0125981878855912     
 Born           1   2.0897712620397212E-002
 Born           2   1.2004269314849298E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3087720040841289     
 Born           1   1.9722882981300743E-002
 Born           2   1.0604877556519612E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6201683102585811     
 Born           1   1.9722882981340624E-002
 Born           2   1.0604877556445502E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0065601055919871     
 Born           1   1.9722882981298047E-002
 Born           2   1.0604877556572934E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3113963440521226     
 Born           1   2.0897712620400015E-002
 Born           2   1.2004269315046706E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.69202333999749     
 Born           1   8.2407464115950620E-003
 Born           2   8.7038410755971451E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   252.77617184938978     
 Born           1   2.1772899905922398E-002
 Born           2   1.2883651498535366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4200249612147897     
 Born           1   2.0473164701967413E-002
 Born           2   1.1374226243184147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1037703415080178     
 Born           1   2.0473164702014050E-002
 Born           2   1.1374226242407033E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8428808832790429     
 Born           1   2.0473164701966411E-002
 Born           2   1.1374226242663978E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4228559517858606     
 Born           1   2.1772899905926714E-002
 Born           2   1.2883651498031180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2102412715429400     
 Born           1   2.0473164702010611E-002
 Born           2   1.1374226242601180E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8428808832785109     
 Born           1   2.0473164702014539E-002
 Born           2   1.1374226242162578E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2069981607028986     
 Born           1   2.1772899905922995E-002
 Born           2   1.2883651498628201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4200249612148679     
 Born           1   2.0473164701961238E-002
 Born           2   1.1374226243872010E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8428808832795793     
 Born           1   2.0473164702012381E-002
 Born           2   1.1374226242362299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1037703415072428     
 Born           1   2.0473164701966480E-002
 Born           2   1.1374226243422353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4228559517859636     
 Born           1   2.1772899905932095E-002
 Born           2   1.2883651497611190E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.97536028112216     
 Born           1   8.2407464115950620E-003
 Born           2   8.7038410755971451E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   252.77617184938978     
 Born           1   2.1772899905922398E-002
 Born           2   1.2883651498535366E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4200249612147897     
 Born           1   2.0473164701967413E-002
 Born           2   1.1374226243184147E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1037703415080178     
 Born           1   2.0473164702014050E-002
 Born           2   1.1374226242407033E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8428808832790429     
 Born           1   2.0473164701966411E-002
 Born           2   1.1374226242663978E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4228559517858606     
 Born           1   2.1772899905926714E-002
 Born           2   1.2883651498031180E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2102412715429400     
 Born           1   2.0473164702010611E-002
 Born           2   1.1374226242601180E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8428808832785109     
 Born           1   2.0473164702014539E-002
 Born           2   1.1374226242162578E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2069981607028986     
 Born           1   2.1772899905922995E-002
 Born           2   1.2883651498628201E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4200249612148679     
 Born           1   2.0473164701961238E-002
 Born           2   1.1374226243872010E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8428808832795793     
 Born           1   2.0473164702012381E-002
 Born           2   1.1374226242362299E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1037703415072428     
 Born           1   2.0473164701966480E-002
 Born           2   1.1374226243422353E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4228559517859636     
 Born           1   2.1772899905932095E-002
 Born           2   1.2883651497611190E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   248.86871033884569     
 Born           1   8.1241022523563435E-003
 Born           2   8.4047825823457513E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   278.76808007362297     
 Born           1   2.2683853885656559E-002
 Born           2   1.3769753105603787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5349917257098831     
 Born           1   2.1257790095509793E-002
 Born           2   1.2149973605728998E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2041964948984525     
 Born           1   2.1257790095562792E-002
 Born           2   1.2149973605617449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0730235319627628     
 Born           1   2.1257790095510404E-002
 Born           2   1.2149973606152973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5380318269477464     
 Born           1   2.2683853885658672E-002
 Born           2   1.3769753104942911E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4113420405926460     
 Born           1   2.1257790095561724E-002
 Born           2   1.2149973605581163E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0730235319621677     
 Born           1   2.1257790095567174E-002
 Born           2   1.2149973605601632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4078288684985143     
 Born           1   2.2683853885657933E-002
 Born           2   1.3769753105466657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5349917257099657     
 Born           1   2.1257790095514154E-002
 Born           2   1.2149973604938226E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0730235319633392     
 Born           1   2.1257790095568378E-002
 Born           2   1.2149973605354969E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2041964948975830     
 Born           1   2.1257790095513977E-002
 Born           2   1.2149973605391714E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5380318269478321     
 Born           1   2.2683853885656802E-002
 Born           2   1.3769753105327765E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   377.82368587636648     
 Born           1   8.1241022523563435E-003
 Born           2   8.4047825823457513E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   278.76808007362297     
 Born           1   2.2683853885656559E-002
 Born           2   1.3769753105603787E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5349917257098831     
 Born           1   2.1257790095509793E-002
 Born           2   1.2149973605728998E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2041964948984525     
 Born           1   2.1257790095562792E-002
 Born           2   1.2149973605617449E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0730235319627628     
 Born           1   2.1257790095510404E-002
 Born           2   1.2149973606152973E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5380318269477464     
 Born           1   2.2683853885658672E-002
 Born           2   1.3769753104942911E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4113420405926460     
 Born           1   2.1257790095561724E-002
 Born           2   1.2149973605581163E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0730235319621677     
 Born           1   2.1257790095567174E-002
 Born           2   1.2149973605601632E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4078288684985143     
 Born           1   2.2683853885657933E-002
 Born           2   1.3769753105466657E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5349917257099657     
 Born           1   2.1257790095514154E-002
 Born           2   1.2149973604938226E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0730235319633392     
 Born           1   2.1257790095568378E-002
 Born           2   1.2149973605354969E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2041964948975830     
 Born           1   2.1257790095513977E-002
 Born           2   1.2149973605391714E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5380318269478321     
 Born           1   2.2683853885656802E-002
 Born           2   1.3769753105327765E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   275.66970446116630     
 Born           1   8.0310054352660757E-003
 Born           2   8.1624705803691825E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.46520144470799     
 Born           1   2.3549495912323429E-002
 Born           2   1.4588742541140121E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6435424952653452     
 Born           1   2.2374416814755022E-002
 Born           2   1.2867356559124712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2989939548486356     
 Born           1   2.2374416815171713E-002
 Born           2   1.2867356558862007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2903188302893795     
 Born           1   2.2374416814755445E-002
 Born           2   1.2867356558922435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6467763468768801     
 Born           1   2.3549495912329348E-002
 Born           2   1.4588742540629104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6011654002719551     
 Born           1   2.2374416815174328E-002
 Born           2   1.2867356558951155E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2903188302887791     
 Born           1   2.2374416815170592E-002
 Born           2   1.2867356558710937E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5974030247236515     
 Born           1   2.3549495912326926E-002
 Born           2   1.4588742540962737E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6435424952654283     
 Born           1   2.2374416814751864E-002
 Born           2   1.2867356558453073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2903188302899808     
 Born           1   2.2374416815169419E-002
 Born           2   1.2867356559009808E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2989939548477172     
 Born           1   2.2374416814757037E-002
 Born           2   1.2867356558871052E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6467763468769863     
 Born           1   2.3549495912326981E-002
 Born           2   1.4588742541323329E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.00379476619054     
 Born           1   8.0310054352660757E-003
 Born           2   8.1624705803691825E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.46520144470799     
 Born           1   2.3549495912323429E-002
 Born           2   1.4588742541140121E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6435424952653452     
 Born           1   2.2374416814755022E-002
 Born           2   1.2867356559124712E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2989939548486356     
 Born           1   2.2374416815171713E-002
 Born           2   1.2867356558862007E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2903188302893795     
 Born           1   2.2374416814755445E-002
 Born           2   1.2867356558922435E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6467763468768801     
 Born           1   2.3549495912329348E-002
 Born           2   1.4588742540629104E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6011654002719551     
 Born           1   2.2374416815174328E-002
 Born           2   1.2867356558951155E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2903188302887791     
 Born           1   2.2374416815170592E-002
 Born           2   1.2867356558710937E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5974030247236515     
 Born           1   2.3549495912326926E-002
 Born           2   1.4588742540962737E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6435424952654283     
 Born           1   2.2374416814751864E-002
 Born           2   1.2867356558453073E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2903188302899808     
 Born           1   2.2374416815169419E-002
 Born           2   1.2867356559009808E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2989939548477172     
 Born           1   2.2374416814757037E-002
 Born           2   1.2867356558871052E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6467763468769863     
 Born           1   2.3549495912326981E-002
 Born           2   1.4588742541323329E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.25480980087207     
 Born           1   7.9653813263165733E-003
 Born           2   7.9906473265475011E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.25017084439480     
 Born           1   2.4251574396207190E-002
 Born           2   1.5238069090163891E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7311083507613017     
 Born           1   2.3282530331244895E-002
 Born           2   1.3436360759081021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3754487714083501     
 Born           1   2.3282530331665521E-002
 Born           2   1.3436360760096252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4656043180671245     
 Born           1   2.3282530331242311E-002
 Born           2   1.3436360760144756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7344959719430544     
 Born           1   2.4251574396204064E-002
 Born           2   1.5238069090110185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7542550899088400     
 Born           1   2.3282530331668851E-002
 Born           2   1.3436360760001525E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4656043180664815     
 Born           1   2.3282530331666901E-002
 Born           2   1.3436360759870979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7502956359526758     
 Born           1   2.4251574396207686E-002
 Born           2   1.5238069090308098E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7311083507613785     
 Born           1   2.3282530331237585E-002
 Born           2   1.3436360759549399E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4656043180677640     
 Born           1   2.3282530331667085E-002
 Born           2   1.3436360759376228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3754487714073709     
 Born           1   2.3282530331245561E-002
 Born           2   1.3436360759850721E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7344959719431547     
 Born           1   2.4251574396203377E-002
 Born           2   1.5238069090511079E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.78346974956440     
 Born           1   7.9653813263165733E-003
 Born           2   7.9906473265475011E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.25017084439480     
 Born           1   2.4251574396207190E-002
 Born           2   1.5238069090163891E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7311083507613017     
 Born           1   2.3282530331244895E-002
 Born           2   1.3436360759081021E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3754487714083501     
 Born           1   2.3282530331665521E-002
 Born           2   1.3436360760096252E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4656043180671245     
 Born           1   2.3282530331242311E-002
 Born           2   1.3436360760144756E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7344959719430544     
 Born           1   2.4251574396204064E-002
 Born           2   1.5238069090110185E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7542550899088400     
 Born           1   2.3282530331668851E-002
 Born           2   1.3436360760001525E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4656043180664815     
 Born           1   2.3282530331666901E-002
 Born           2   1.3436360759870979E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7502956359526758     
 Born           1   2.4251574396207686E-002
 Born           2   1.5238069090308098E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7311083507613785     
 Born           1   2.3282530331237585E-002
 Born           2   1.3436360759549399E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4656043180677640     
 Born           1   2.3282530331667085E-002
 Born           2   1.3436360759376228E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3754487714073709     
 Born           1   2.3282530331245561E-002
 Born           2   1.3436360759850721E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7344959719431547     
 Born           1   2.4251574396203377E-002
 Born           2   1.5238069090511079E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   322.99554916320005     
 Born           1   7.9301043544736174E-003
 Born           2   7.9000729381836036E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   338.19937445143137     
 Born           1   2.4658519434041286E-002
 Born           2   1.5607108820430332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7816264526848977     
 Born           1   2.3801063225354815E-002
 Born           2   1.3759845206755833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4195479590235118     
 Born           1   2.3801063225792417E-002
 Born           2   1.3759845206543300E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5667278865170431     
 Born           1   2.3801063225357726E-002
 Born           2   1.3759845207197497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7851014343709894     
 Born           1   2.4658519434036422E-002
 Born           2   1.5607108821731583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8425550878269137     
 Born           1   2.3801063225795931E-002
 Born           2   1.3759845207232722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5667278865164134     
 Born           1   2.3801063225791480E-002
 Born           2   1.3759845206710302E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8384840316785924     
 Born           1   2.4658519434038441E-002
 Born           2   1.5607108821720598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7816264526849870     
 Born           1   2.3801063225352349E-002
 Born           2   1.3759845206232232E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5667278865177190     
 Born           1   2.3801063225795342E-002
 Born           2   1.3759845206136526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4195479590225193     
 Born           1   2.3801063225358007E-002
 Born           2   1.3759845206553237E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7851014343710943     
 Born           1   2.4658519434040984E-002
 Born           2   1.5607108820852637E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.31709004583325     
 Born           1   7.9301043544736174E-003
 Born           2   7.9000729381836036E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.19937445143137     
 Born           1   2.4658519434041286E-002
 Born           2   1.5607108820430332E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7816264526848977     
 Born           1   2.3801063225354815E-002
 Born           2   1.3759845206755833E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4195479590235118     
 Born           1   2.3801063225792417E-002
 Born           2   1.3759845206543300E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5667278865170431     
 Born           1   2.3801063225357726E-002
 Born           2   1.3759845207197497E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7851014343709894     
 Born           1   2.4658519434036422E-002
 Born           2   1.5607108821731583E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8425550878269137     
 Born           1   2.3801063225795931E-002
 Born           2   1.3759845207232722E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5667278865164134     
 Born           1   2.3801063225791480E-002
 Born           2   1.3759845206710302E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8384840316785924     
 Born           1   2.4658519434038441E-002
 Born           2   1.5607108821720598E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7816264526849870     
 Born           1   2.3801063225352349E-002
 Born           2   1.3759845206232232E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5667278865177190     
 Born           1   2.3801063225795342E-002
 Born           2   1.3759845206136526E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4195479590225193     
 Born           1   2.3801063225358007E-002
 Born           2   1.3759845206553237E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7851014343710943     
 Born           1   2.4658519434040984E-002
 Born           2   1.5607108820852637E-004
 end RHOVAL
10.11.2023 12:23:03:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:03:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.89048770
          p =  0.93110052
          d =  9.99198720
          ns   9.99198720
          -------------------
          TOT 11.80955861
   ==========================
      2   s =  0.71043833
          p =  0.69685302
          d =  9.55943629
          ns   9.55943629
          -------------------
          TOT 10.96172210
   ==========================
      3   s =  0.71045510
          p =  0.69688175
          d =  9.55942827
          ns   9.55942827
          -------------------
          TOT 10.96175811
   ==========================
      4   s =  0.71045510
          p =  0.69688175
          d =  9.55942827
          ns   9.55942827
          -------------------
          TOT 10.96175811
   ==========================
      5   s =  0.71045510
          p =  0.69688175
          d =  9.55942827
          ns   9.55942827
          -------------------
          TOT 10.96175811
   ==========================
      6   s =  0.71043833
          p =  0.69685302
          d =  9.55943629
          ns   9.55943629
          -------------------
          TOT 10.96172210
   ==========================
      7   s =  0.71045510
          p =  0.69688175
          d =  9.55942827
          ns   9.55942827
          -------------------
          TOT 10.96175811
   ==========================
      8   s =  0.71045510
          p =  0.69688175
          d =  9.55942827
          ns   9.55942827
          -------------------
          TOT 10.96175811
   ==========================
      9   s =  0.71043833
          p =  0.69685302
          d =  9.55943629
          ns   9.55943629
          -------------------
          TOT 10.96172210
   ==========================
     10   s =  0.71045510
          p =  0.69688175
          d =  9.55942827
          ns   9.55942827
          -------------------
          TOT 10.96175811
   ==========================
     11   s =  0.71045510
          p =  0.69688175
          d =  9.55942827
          ns   9.55942827
          -------------------
          TOT 10.96175811
   ==========================
     12   s =  0.71045510
          p =  0.69688175
          d =  9.55942827
          ns   9.55942827
          -------------------
          TOT 10.96175811
   ==========================
     13   s =  0.71043833
          p =  0.69685302
          d =  9.55943629
          ns   9.55943629
          -------------------
          TOT 10.96172210

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

10.11.2023 12:23:03:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:03:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:03:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:03:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.809559
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.190441

  Atom    2 charge in wigner seitz cell =   28.961722
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038278

  Atom    3 charge in wigner seitz cell =   28.961758
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038242

  Atom    4 charge in wigner seitz cell =   28.961758
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038242

  Atom    5 charge in wigner seitz cell =   28.961758
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038242

  Atom    6 charge in wigner seitz cell =   28.961722
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038278

  Atom    7 charge in wigner seitz cell =   28.961758
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038242

  Atom    8 charge in wigner seitz cell =   28.961758
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038242

  Atom    9 charge in wigner seitz cell =   28.961722
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038278

  Atom   10 charge in wigner seitz cell =   28.961758
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038242

  Atom   11 charge in wigner seitz cell =   28.961758
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038242

  Atom   12 charge in wigner seitz cell =   28.961758
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038242

  Atom   13 charge in wigner seitz cell =   28.961722
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.038278

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:23:03:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:03:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:03:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:03:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:23:03:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:03:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:03:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:03:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:04:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:04:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:04:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:04:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:04:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:04:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  3.4799D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.3757D-02
      rms-error for atom  2 :v+ + v- =  3.2996D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.9319D-02
      rms-error for atom  3 :v+ + v- =  3.2988D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.9315D-02
      rms-error for atom  4 :v+ + v- =  3.2988D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.9315D-02
      rms-error for atom  5 :v+ + v- =  3.2988D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.9315D-02
      rms-error for atom  6 :v+ + v- =  3.2996D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.9319D-02
      rms-error for atom  7 :v+ + v- =  3.2988D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.9315D-02
      rms-error for atom  8 :v+ + v- =  3.2988D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.9315D-02
      rms-error for atom  9 :v+ + v- =  3.2996D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.9319D-02
      rms-error for atom 10 :v+ + v- =  3.2988D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.9315D-02
      rms-error for atom 11 :v+ + v- =  3.2988D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.9315D-02
      rms-error for atom 12 :v+ + v- =  3.2988D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.9315D-02
      rms-error for atom 13 :v+ + v- =  3.2996D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.9319D-02
      ITERATION   3 average rms-error : v+ + v- =  7.7146D-02
10.11.2023 12:23:04:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:04:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.4484105567400542E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   4.3173300953733600E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   6.8410105136716835E-017
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.9067830023044730E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.3954443603843809E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   5.9472879580021222E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   9.1924905750477610E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   5.2450273272077752E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.8787864916418680E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.5768186315568824E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   6.0526289173095288E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   6.0413691096713953E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   6.3181515979655343E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.4540468773685342E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   8.6284448145678122E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.7144993153401033E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.7868239467586534E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   4.3414537500469134E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.3785884416479234E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.7896120727480268E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   3.7962723532425536E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   7.9255114765601673E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.8181407702678295E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   5.8056649965516634E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms   6.0024405396038208E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.4219832250966189E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   8.2994396135991776E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.9419557899371387E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   6.9024192542594287E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.3706599998346740E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   6.9024192542623550E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.3177742539958132E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   8.2994396135895607E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.1836669432409714E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   6.8575789502443832E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.2535265759008319E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.3174114714172534E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.3903718096498699E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.6009599624943817E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   6.1236227184587236E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.9039381233225796E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.5303106825502853E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.8231538381684737E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.7202665348073882E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.1440521153336459E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   9.3173526982698843E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   8.8958427027946652E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.2713348305469372E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.1105768600176362E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   7.9730602341834497E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.1643871273473571E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.4279035732843305E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   4.7919351131189042E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.0744798786753637E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1490940994250226E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.7948592403456073E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.0431139708204697E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   3.4782649893676614E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   9.6203422998996594E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.7202665347982559E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.8631660140688403E-016
 cutting pot. ispin           1 iatom           4 ilm          10 rms   7.9730602341841414E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.1455086436904574E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.2713348305479292E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.3948148928768638E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.1105768600105531E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.8949996765208792E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.6475090392120564E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.0431139708273142E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.3324256198699484E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1490940994877463E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   7.9485943255945495E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.7948592403448852E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.4454272504951187E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   9.8204217199841944E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   6.7220696499470725E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.3964163223751332E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.7202665348058833E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.0834996656881140E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.4303166651827890E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   8.5689563332103263E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.2713348305469697E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.1105768600173749E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   7.9730602341834508E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.8923763864990615E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.6920948583357433E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.1172640147476052E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.3137977604079702E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1490940994250610E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.7948592403453942E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.0431139708204192E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.6357441072042969E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   6.9952621486294561E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.8694323352863806E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   4.3381594251290114E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   8.2994396135986691E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.8767573127768730E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   6.9024192542589550E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.4347363011012382E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   6.9024192542620232E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.8457430348808542E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   8.2994396135896409E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.1772585344125718E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.5106287322817629E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.2535265759008140E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.3647398035065746E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   9.4415107814591681E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.2374978152169911E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.1690243121186280E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.1061864100149810E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.7254231661162278E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.7202665347972910E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.4015837708282066E-016
 cutting pot. ispin           1 iatom           7 ilm          10 rms   7.9730602341843159E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.1238711203676987E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.2713348305479628E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.1968645494821826E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.1105768600104426E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   5.0855569377390900E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.1858485782420274E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.0431139708272644E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.1250072076983898E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1490940994877853E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.2460441337931586E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.7948592403448396E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.6585910797190569E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.4584336095374832E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   8.3777284391597274E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.7202665347994648E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1390250076539171E-016
 cutting pot. ispin           1 iatom           8 ilm          10 rms   7.9730602341837120E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.4887562213858519E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.2713348305477579E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.3582637073297731E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.1105768600098755E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.8128955876372768E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.3635843943717708E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.0431139708272768E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.3725885591827977E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1490940994877171E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   6.1107296860316512E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.7948592403445334E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.2072740903523124E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.2207627831214229E-017
 cutting pot. ispin           1 iatom           9 ilm           6 rms   4.8848754067734219E-017
 cutting pot. ispin           1 iatom           9 ilm           8 rms   5.1754719595928734E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.0448956061506452E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   8.2994396135987558E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.3758091259439966E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   6.9024192542592499E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.1989971273033208E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   6.9024192542620146E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.6909984962233475E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   8.2994396135894317E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.1817957315067945E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.3449779812300114E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.2535265759008427E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.5061261807866130E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.1280375854406688E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.1684842658562726E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   7.6524309571959771E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.2009456237662276E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   6.4699301321651643E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1486725346917810E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.7202665348069805E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.0452319674599773E-018
 cutting pot. ispin           1 iatom          10 ilm          11 rms   6.4722073423645218E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.3630815357035703E-018
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.2713348305470619E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.1105768600168426E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   7.9730602341833781E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.7275721341568046E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1911394929834399E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   7.9926838242189125E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   7.9350177073341929E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1490940994250638E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.7948592403454099E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.0431139708205434E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   6.5106068299576856E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   4.4422205146695865E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.7202665347985226E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1313188115715290E-016
 cutting pot. ispin           1 iatom          11 ilm          10 rms   7.9730602341837630E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.0495270829655585E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.2713348305476484E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   6.6033817000851788E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.1105768600097281E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   6.4563104089742058E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.9197623005125309E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.0431139708272020E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   7.9654279248966926E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1490940994877209E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   4.5203725656665865E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.7948592403446212E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.1777884192953869E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.2582366226476064E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.3647193140200171E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1384497714582104E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.7202665348060795E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   4.9926263758484464E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.3869597365018187E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.0921406365968768E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.2713348305470684E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.1105768600169879E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   7.9730602341839549E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.0044137872018896E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.4686396246807113E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.9662486391274678E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   8.1964677780023429E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1490940994250764E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.7948592403454099E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.0431139708204659E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.6465146756356304E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.0980181295159796E-017
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.0443103632389942E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.8945480339210315E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   8.2994396135986528E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.0591492121245906E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   6.9024192542593247E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.4324499079078497E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   6.9024192542622650E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.4279741031269011E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   8.2994396135898697E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.1759516523816492E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   7.4977400600352457E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.2535265759007999E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.2357619445064005E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   8.8371359360843092E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   8.0750709479656785E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.4713262700010869E-017
10.11.2023 12:23:04:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:04:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:04:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:04:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1585.10707470 p =  -473.35137471

       valence  contribution :  s =    -0.41775213 p =    -0.27202760
                                d =    -5.61819306
                                ns      0.00163783
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2064.76478437
                                   band energy per atom :   -6.3063349544

     coulomb  contribution :   0   1547.46341671  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00011314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1547.46352986

     ex.-cor. contribution :   0   -138.10137719  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00212791
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.09924929

     eff. pot. contribution     :  -2936.25863652
     total double counting contribution                 :  -1526.89435595

   Total contribution of atom  1 = -3591.65914032
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62867000 p =  -430.01135663

       valence  contribution :  s =    -0.28009568 p =    -0.19410684
                                d =    -1.89528480
                                ns      0.00183388
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00768006
                                   band energy per atom :   -2.3676534313

     coulomb  contribution :   0   1425.57158307  1     -0.00035739
                               2      0.00000464  3      0.00000912
                               4      0.00014330
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57138275

     ex.-cor. contribution :   0   -130.22642843  1     -0.00006846
                               2     -0.00000698  3      0.00000043
                               4      0.00244818
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22405525

     eff. pot. contribution     :  -2702.81555876
     total double counting contribution                 :  -1407.46823126

   Total contribution of atom  2 = -3309.47591132
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62866340 p =  -430.01134411

       valence  contribution :  s =    -0.28011218 p =    -0.19411687
                                d =    -1.89528886
                                ns      0.00183438
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00769105
                                   band energy per atom :   -2.3676835392

     coulomb  contribution :   0   1425.57120833  1     -0.00035747
                               2      0.00000486  3      0.00000908
                               4      0.00014333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57100813

     ex.-cor. contribution :   0   -130.22641383  1     -0.00006856
                               2     -0.00000703  3      0.00000043
                               4      0.00244889
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22404011

     eff. pot. contribution     :  -2702.81524894
     total double counting contribution                 :  -1407.46828092

   Total contribution of atom  3 = -3309.47597197
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62866340 p =  -430.01134411

       valence  contribution :  s =    -0.28011218 p =    -0.19411687
                                d =    -1.89528886
                                ns      0.00183438
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00769105
                                   band energy per atom :   -2.3676835392

     coulomb  contribution :   0   1425.57120833  1     -0.00035747
                               2      0.00000486  3      0.00000908
                               4      0.00014333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57100813

     ex.-cor. contribution :   0   -130.22641383  1     -0.00006856
                               2     -0.00000703  3      0.00000043
                               4      0.00244889
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22404011

     eff. pot. contribution     :  -2702.81524894
     total double counting contribution                 :  -1407.46828092

   Total contribution of atom  4 = -3309.47597197
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62866340 p =  -430.01134411

       valence  contribution :  s =    -0.28011218 p =    -0.19411687
                                d =    -1.89528886
                                ns      0.00183438
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00769105
                                   band energy per atom :   -2.3676835392

     coulomb  contribution :   0   1425.57120833  1     -0.00035747
                               2      0.00000486  3      0.00000908
                               4      0.00014333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57100813

     ex.-cor. contribution :   0   -130.22641383  1     -0.00006856
                               2     -0.00000703  3      0.00000043
                               4      0.00244889
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22404011

     eff. pot. contribution     :  -2702.81524894
     total double counting contribution                 :  -1407.46828092

   Total contribution of atom  5 = -3309.47597197
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62867000 p =  -430.01135663

       valence  contribution :  s =    -0.28009568 p =    -0.19410684
                                d =    -1.89528480
                                ns      0.00183388
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00768006
                                   band energy per atom :   -2.3676534313

     coulomb  contribution :   0   1425.57158307  1     -0.00035739
                               2      0.00000464  3      0.00000912
                               4      0.00014330
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57138275

     ex.-cor. contribution :   0   -130.22642843  1     -0.00006846
                               2     -0.00000698  3      0.00000043
                               4      0.00244818
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22405525

     eff. pot. contribution     :  -2702.81555876
     total double counting contribution                 :  -1407.46823126

   Total contribution of atom  6 = -3309.47591132
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62866340 p =  -430.01134411

       valence  contribution :  s =    -0.28011218 p =    -0.19411687
                                d =    -1.89528886
                                ns      0.00183438
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00769105
                                   band energy per atom :   -2.3676835392

     coulomb  contribution :   0   1425.57120833  1     -0.00035747
                               2      0.00000486  3      0.00000908
                               4      0.00014333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57100813

     ex.-cor. contribution :   0   -130.22641383  1     -0.00006856
                               2     -0.00000703  3      0.00000043
                               4      0.00244889
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22404011

     eff. pot. contribution     :  -2702.81524894
     total double counting contribution                 :  -1407.46828092

   Total contribution of atom  7 = -3309.47597197
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62866340 p =  -430.01134411

       valence  contribution :  s =    -0.28011218 p =    -0.19411687
                                d =    -1.89528886
                                ns      0.00183438
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00769105
                                   band energy per atom :   -2.3676835392

     coulomb  contribution :   0   1425.57120833  1     -0.00035747
                               2      0.00000486  3      0.00000908
                               4      0.00014333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57100813

     ex.-cor. contribution :   0   -130.22641383  1     -0.00006856
                               2     -0.00000703  3      0.00000043
                               4      0.00244889
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22404011

     eff. pot. contribution     :  -2702.81524894
     total double counting contribution                 :  -1407.46828092

   Total contribution of atom  8 = -3309.47597197
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62867000 p =  -430.01135663

       valence  contribution :  s =    -0.28009568 p =    -0.19410684
                                d =    -1.89528480
                                ns      0.00183388
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00768006
                                   band energy per atom :   -2.3676534313

     coulomb  contribution :   0   1425.57158307  1     -0.00035739
                               2      0.00000464  3      0.00000912
                               4      0.00014330
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57138275

     ex.-cor. contribution :   0   -130.22642843  1     -0.00006846
                               2     -0.00000698  3      0.00000043
                               4      0.00244818
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22405525

     eff. pot. contribution     :  -2702.81555876
     total double counting contribution                 :  -1407.46823126

   Total contribution of atom  9 = -3309.47591132
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62866340 p =  -430.01134411

       valence  contribution :  s =    -0.28011218 p =    -0.19411687
                                d =    -1.89528886
                                ns      0.00183438
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00769105
                                   band energy per atom :   -2.3676835392

     coulomb  contribution :   0   1425.57120833  1     -0.00035747
                               2      0.00000486  3      0.00000908
                               4      0.00014333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57100813

     ex.-cor. contribution :   0   -130.22641383  1     -0.00006856
                               2     -0.00000703  3      0.00000043
                               4      0.00244889
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22404011

     eff. pot. contribution     :  -2702.81524894
     total double counting contribution                 :  -1407.46828092

   Total contribution of atom 10 = -3309.47597197
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62866340 p =  -430.01134411

       valence  contribution :  s =    -0.28011218 p =    -0.19411687
                                d =    -1.89528886
                                ns      0.00183438
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00769105
                                   band energy per atom :   -2.3676835392

     coulomb  contribution :   0   1425.57120833  1     -0.00035747
                               2      0.00000486  3      0.00000908
                               4      0.00014333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57100813

     ex.-cor. contribution :   0   -130.22641383  1     -0.00006856
                               2     -0.00000703  3      0.00000043
                               4      0.00244889
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22404011

     eff. pot. contribution     :  -2702.81524894
     total double counting contribution                 :  -1407.46828092

   Total contribution of atom 11 = -3309.47597197
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62866340 p =  -430.01134411

       valence  contribution :  s =    -0.28011218 p =    -0.19411687
                                d =    -1.89528886
                                ns      0.00183438
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00769105
                                   band energy per atom :   -2.3676835392

     coulomb  contribution :   0   1425.57120833  1     -0.00035747
                               2      0.00000486  3      0.00000908
                               4      0.00014333
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57100813

     ex.-cor. contribution :   0   -130.22641383  1     -0.00006856
                               2     -0.00000703  3      0.00000043
                               4      0.00244889
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22404011

     eff. pot. contribution     :  -2702.81524894
     total double counting contribution                 :  -1407.46828092

   Total contribution of atom 12 = -3309.47597197
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.62867000 p =  -430.01135663

       valence  contribution :  s =    -0.28009568 p =    -0.19410684
                                d =    -1.89528480
                                ns      0.00183388
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1902.00768006
                                   band energy per atom :   -2.3676534313

     coulomb  contribution :   0   1425.57158307  1     -0.00035739
                               2      0.00000464  3      0.00000912
                               4      0.00014330
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.57138275

     ex.-cor. contribution :   0   -130.22642843  1     -0.00006846
                               2     -0.00000698  3      0.00000043
                               4      0.00244818
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22405525

     eff. pot. contribution     :  -2702.81555876
     total double counting contribution                 :  -1407.46823126

   Total contribution of atom 13 = -3309.47591132
                                   sum of band energies :  -34.7184169932
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.37056134
                                eV  :  -589204.21078351
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:23:04:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:23:04:  >>>>>>>>>>>>>>>>>>>>>  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   1199.7753277665090     
 Born           1   2.8700356124795896E-002
 Born           2   4.7037106491340970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   140.62390093738853     
 Born           1   4.0521073137667486E-002
 Born           2   1.3097791905585275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5561245388454683     
 Born           1   3.9763564683491327E-002
 Born           2   1.2017638408055352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5556073513891553     
 Born           1   3.9763564683530608E-002
 Born           2   1.2017638407100731E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1101045360851707     
 Born           1   3.9763564683488704E-002
 Born           2   1.2017638407196847E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5557375792037238     
 Born           1   4.0521073137673405E-002
 Born           2   1.3097791905589007E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1089864836253049     
 Born           1   3.9763564683548032E-002
 Born           2   1.2017638406134749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1101045360842754     
 Born           1   3.9763564683528679E-002
 Born           2   1.2017638407692663E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1088920950186409     
 Born           1   4.0521073137685576E-002
 Born           2   1.3097791905352139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5561245388456326     
 Born           1   3.9763564683495449E-002
 Born           2   1.2017638408310577E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1101045360850250     
 Born           1   3.9763564683566573E-002
 Born           2   1.2017638406330870E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5556073513887645     
 Born           1   3.9763564683496032E-002
 Born           2   1.2017638407082061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5557375792037726     
 Born           1   4.0521073137675258E-002
 Born           2   1.3097791905833194E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1250.3128837807053     
 Born           1   2.8700356124795896E-002
 Born           2   4.7037106491340970E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   140.62390093738853     
 Born           1   4.0521073137667486E-002
 Born           2   1.3097791905585275E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5561245388454683     
 Born           1   3.9763564683491327E-002
 Born           2   1.2017638408055352E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5556073513891553     
 Born           1   3.9763564683530608E-002
 Born           2   1.2017638407100731E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.1101045360851707     
 Born           1   3.9763564683488704E-002
 Born           2   1.2017638407196847E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5557375792037238     
 Born           1   4.0521073137673405E-002
 Born           2   1.3097791905589007E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1089864836253049     
 Born           1   3.9763564683548032E-002
 Born           2   1.2017638406134749E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.1101045360842754     
 Born           1   3.9763564683528679E-002
 Born           2   1.2017638407692663E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1088920950186409     
 Born           1   4.0521073137685576E-002
 Born           2   1.3097791905352139E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5561245388456326     
 Born           1   3.9763564683495449E-002
 Born           2   1.2017638408310577E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.1101045360850250     
 Born           1   3.9763564683566573E-002
 Born           2   1.2017638406330870E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5556073513887645     
 Born           1   3.9763564683496032E-002
 Born           2   1.2017638407082061E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5557375792037726     
 Born           1   4.0521073137675258E-002
 Born           2   1.3097791905833194E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   118.58400355562866     
 Born           1   2.7908262755312330E-002
 Born           2   4.5401468818914992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   132.57508430161184     
 Born           1   4.0186232183211427E-002
 Born           2   1.2958786151462675E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5452371701194307     
 Born           1   3.9438968586520171E-002
 Born           2   1.1890350675430304E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5447212316703931     
 Born           1   3.9438968586579075E-002
 Born           2   1.1890350673934109E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0883363004355839     
 Born           1   3.9438968586528546E-002
 Born           2   1.1890350674477503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5448510722275532     
 Born           1   4.0186232183216271E-002
 Born           2   1.2958786150189499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0872210069411192     
 Born           1   3.9438968586579658E-002
 Born           2   1.1890350674363013E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0883363004346922     
 Born           1   3.9438968586573329E-002
 Born           2   1.1890350674786980E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0871269155837897     
 Born           1   4.0186232183229288E-002
 Born           2   1.2958786150277086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5452371701195808     
 Born           1   3.9438968586551236E-002
 Born           2   1.1890350672534011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0883363004354525     
 Born           1   3.9438968586576723E-002
 Born           2   1.1890350675312503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5447212316700059     
 Born           1   3.9438968586519296E-002
 Born           2   1.1890350675168102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5448510722276003     
 Born           1   4.0186232183219629E-002
 Born           2   1.2958786149856798E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1225.7650464723897     
 Born           1   2.7908262755312330E-002
 Born           2   4.5401468818914992E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   132.57508430161184     
 Born           1   4.0186232183211427E-002
 Born           2   1.2958786151462675E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5452371701194307     
 Born           1   3.9438968586520171E-002
 Born           2   1.1890350675430304E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5447212316703931     
 Born           1   3.9438968586579075E-002
 Born           2   1.1890350673934109E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0883363004355839     
 Born           1   3.9438968586528546E-002
 Born           2   1.1890350674477503E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5448510722275532     
 Born           1   4.0186232183216271E-002
 Born           2   1.2958786150189499E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0872210069411192     
 Born           1   3.9438968586579658E-002
 Born           2   1.1890350674363013E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0883363004346922     
 Born           1   3.9438968586573329E-002
 Born           2   1.1890350674786980E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0871269155837897     
 Born           1   4.0186232183229288E-002
 Born           2   1.2958786150277086E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5452371701195808     
 Born           1   3.9438968586551236E-002
 Born           2   1.1890350672534011E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0883363004354525     
 Born           1   3.9438968586576723E-002
 Born           2   1.1890350675312503E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5447212316700059     
 Born           1   3.9438968586519296E-002
 Born           2   1.1890350675168102E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5448510722276003     
 Born           1   4.0186232183219629E-002
 Born           2   1.2958786149856798E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   90.650916178921435     
 Born           1   2.6511872017376394E-002
 Born           2   4.2556296265682340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.62839704223585     
 Born           1   3.9510389896692873E-002
 Born           2   1.2679930818744500E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5234204142939030     
 Born           1   3.8784666455669865E-002
 Born           2   1.1636166323882853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5229069818263952     
 Born           1   3.8784666455720693E-002
 Born           2   1.1636166324492422E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0447151667732282     
 Born           1   3.8784666455679358E-002
 Born           2   1.1636166323892048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5230360421709719     
 Born           1   3.9510389896701366E-002
 Born           2   1.2679930819190386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0436053408150823     
 Born           1   3.8784666455720540E-002
 Born           2   1.1636166324256812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0447151667723489     
 Born           1   3.8784666455725321E-002
 Born           2   1.1636166324965273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0435118111284645     
 Born           1   3.9510389896697667E-002
 Born           2   1.2679930818700305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5234204142940628     
 Born           1   3.8784666455688364E-002
 Born           2   1.1636166326692101E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0447151667730932     
 Born           1   3.8784666455692930E-002
 Born           2   1.1636166325250598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5229069818260044     
 Born           1   3.8784666455676395E-002
 Born           2   1.1636166325501637E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5230360421710136     
 Born           1   3.9510389896698979E-002
 Born           2   1.2679930818966314E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1182.1288441443198     
 Born           1   2.6511872017376394E-002
 Born           2   4.2556296265682340E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.62839704223585     
 Born           1   3.9510389896692873E-002
 Born           2   1.2679930818744500E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5234204142939030     
 Born           1   3.8784666455669865E-002
 Born           2   1.1636166323882853E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5229069818263952     
 Born           1   3.8784666455720693E-002
 Born           2   1.1636166324492422E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0447151667732282     
 Born           1   3.8784666455679358E-002
 Born           2   1.1636166323892048E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5230360421709719     
 Born           1   3.9510389896701366E-002
 Born           2   1.2679930819190386E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0436053408150823     
 Born           1   3.8784666455720540E-002
 Born           2   1.1636166324256812E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0447151667723489     
 Born           1   3.8784666455725321E-002
 Born           2   1.1636166324965273E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0435118111284645     
 Born           1   3.9510389896697667E-002
 Born           2   1.2679930818700305E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5234204142940628     
 Born           1   3.8784666455688364E-002
 Born           2   1.1636166326692101E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0447151667730932     
 Born           1   3.8784666455692930E-002
 Born           2   1.1636166325250598E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5229069818260044     
 Born           1   3.8784666455676395E-002
 Born           2   1.1636166325501637E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5230360421710136     
 Born           1   3.9510389896698979E-002
 Born           2   1.2679930818966314E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   103.23504297229903     
 Born           1   2.6065382114925643E-002
 Born           2   4.1654317824127115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   113.07248015636942     
 Born           1   3.9262997536598745E-002
 Born           2   1.2581972270982484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5126629688754596     
 Born           1   3.8544752111688632E-002
 Born           2   1.1546753362650110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5121507578156210     
 Born           1   3.8544752111715257E-002
 Born           2   1.1546753360910713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0232053767345466     
 Born           1   3.8544752111691949E-002
 Born           2   1.1546753361563719E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5122794494603351     
 Born           1   3.9262997536578199E-002
 Born           2   1.2581972272044463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0220981403558653     
 Born           1   3.8544752111709345E-002
 Born           2   1.1546753361543583E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0232053767336566     
 Born           1   3.8544752111714917E-002
 Born           2   1.1546753361255441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0220048399118724     
 Born           1   3.9262997536578220E-002
 Born           2   1.2581972272333647E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5126629688756115     
 Born           1   3.8544752111672846E-002
 Born           2   1.1546753363339923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0232053767344187     
 Born           1   3.8544752111719247E-002
 Born           2   1.1546753362309814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5121507578152338     
 Born           1   3.8544752111693628E-002
 Born           2   1.1546753361458498E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5122794494603768     
 Born           1   3.9262997536568721E-002
 Born           2   1.2581972272985255E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1167.7097758779607     
 Born           1   2.6065382114925643E-002
 Born           2   4.1654317824127115E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   113.07248015636942     
 Born           1   3.9262997536598745E-002
 Born           2   1.2581972270982484E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5126629688754596     
 Born           1   3.8544752111688632E-002
 Born           2   1.1546753362650110E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5121507578156210     
 Born           1   3.8544752111715257E-002
 Born           2   1.1546753360910713E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0232053767345466     
 Born           1   3.8544752111691949E-002
 Born           2   1.1546753361563719E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5122794494603351     
 Born           1   3.9262997536578199E-002
 Born           2   1.2581972272044463E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0220981403558653     
 Born           1   3.8544752111709345E-002
 Born           2   1.1546753361543583E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0232053767336566     
 Born           1   3.8544752111714917E-002
 Born           2   1.1546753361255441E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0220048399118724     
 Born           1   3.9262997536578220E-002
 Born           2   1.2581972272333647E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5126629688756115     
 Born           1   3.8544752111672846E-002
 Born           2   1.1546753363339923E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0232053767344187     
 Born           1   3.8544752111719247E-002
 Born           2   1.1546753362309814E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5121507578152338     
 Born           1   3.8544752111693628E-002
 Born           2   1.1546753361458498E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5122794494603768     
 Born           1   3.9262997536568721E-002
 Born           2   1.2581972272985255E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   113.92194921568077     
 Born           1   2.6069615855857195E-002
 Born           2   4.1711546184595104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   114.80090008268894     
 Born           1   3.9273448692575534E-002
 Born           2   1.2604430663235282E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4996040068513974     
 Born           1   3.8552675300983483E-002
 Born           2   1.1566240281630443E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4990932302483735     
 Born           1   3.8552675300999151E-002
 Born           2   1.1566240283083982E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9970905896693161     
 Born           1   3.8552675300977252E-002
 Born           2   1.1566240282979748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4992215300192218     
 Born           1   3.9273448692572058E-002
 Born           2   1.2604430664051836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9959861690337313     
 Born           1   3.8552675300999636E-002
 Born           2   1.1566240282404255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9970905896684279     
 Born           1   3.8552675301013480E-002
 Born           2   1.1566240283070441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9958930014593559     
 Born           1   3.9273448692576235E-002
 Born           2   1.2604430664436473E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4996040068515599     
 Born           1   3.8552675300977432E-002
 Born           2   1.1566240279863748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9970905896691846     
 Born           1   3.8552675301011169E-002
 Born           2   1.1566240282846753E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4990932302479791     
 Born           1   3.8552675300970077E-002
 Born           2   1.1566240283049287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4992215300192688     
 Born           1   3.9273448692567686E-002
 Born           2   1.2604430664026094E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.3682634416598     
 Born           1   2.6069615855857195E-002
 Born           2   4.1711546184595104E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   114.80090008268894     
 Born           1   3.9273448692575534E-002
 Born           2   1.2604430663235282E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4996040068513974     
 Born           1   3.8552675300983483E-002
 Born           2   1.1566240281630443E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4990932302483735     
 Born           1   3.8552675300999151E-002
 Born           2   1.1566240283083982E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.9970905896693161     
 Born           1   3.8552675300977252E-002
 Born           2   1.1566240282979748E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4992215300192218     
 Born           1   3.9273448692572058E-002
 Born           2   1.2604430664051836E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9959861690337313     
 Born           1   3.8552675300999636E-002
 Born           2   1.1566240282404255E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.9970905896684279     
 Born           1   3.8552675301013480E-002
 Born           2   1.1566240283070441E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9958930014593559     
 Born           1   3.9273448692576235E-002
 Born           2   1.2604430664436473E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4996040068515599     
 Born           1   3.8552675300977432E-002
 Born           2   1.1566240279863748E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.9970905896691846     
 Born           1   3.8552675301011169E-002
 Born           2   1.1566240282846753E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4990932302479791     
 Born           1   3.8552675300970077E-002
 Born           2   1.1566240283049287E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4992215300192688     
 Born           1   3.9273448692567686E-002
 Born           2   1.2604430664026094E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   116.57836548785096     
 Born           1   2.6077860425118955E-002
 Born           2   4.1816288642027984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   117.99016190643199     
 Born           1   3.9294363562488742E-002
 Born           2   1.2645644248904803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4763868110882452     
 Born           1   3.8568987742843515E-002
 Born           2   1.1602032159732340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4758785848361695     
 Born           1   3.8568987742886564E-002
 Born           2   1.1602032158952398E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9506617819930323     
 Born           1   3.8568987742849482E-002
 Born           2   1.1602032159582026E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4760061883901141     
 Born           1   3.9294363562502925E-002
 Born           2   1.2645644247211680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9495623685583361     
 Born           1   3.8568987742869647E-002
 Born           2   1.1602032158703486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9506617819921512     
 Born           1   3.8568987742884107E-002
 Born           2   1.1602032157733959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9494694374764414     
 Born           1   3.9294363562496652E-002
 Born           2   1.2645644247875800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4763868110884069     
 Born           1   3.8568987742849947E-002
 Born           2   1.1602032158936403E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9506617819928920     
 Born           1   3.8568987742884121E-002
 Born           2   1.1602032158052006E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4758785848357796     
 Born           1   3.8568987742835903E-002
 Born           2   1.1602032160505628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4760061883901594     
 Born           1   3.9294363562511612E-002
 Born           2   1.2645644247821712E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1161.1978175673282     
 Born           1   2.6077860425118955E-002
 Born           2   4.1816288642027984E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   117.99016190643199     
 Born           1   3.9294363562488742E-002
 Born           2   1.2645644248904803E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4763868110882452     
 Born           1   3.8568987742843515E-002
 Born           2   1.1602032159732340E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4758785848361695     
 Born           1   3.8568987742886564E-002
 Born           2   1.1602032158952398E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.9506617819930323     
 Born           1   3.8568987742849482E-002
 Born           2   1.1602032159582026E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4760061883901141     
 Born           1   3.9294363562502925E-002
 Born           2   1.2645644247211680E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9495623685583361     
 Born           1   3.8568987742869647E-002
 Born           2   1.1602032158703486E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.9506617819921512     
 Born           1   3.8568987742884107E-002
 Born           2   1.1602032157733959E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9494694374764414     
 Born           1   3.9294363562496652E-002
 Born           2   1.2645644247875800E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4763868110884069     
 Born           1   3.8568987742849947E-002
 Born           2   1.1602032158936403E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.9506617819928920     
 Born           1   3.8568987742884121E-002
 Born           2   1.1602032158052006E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4758785848357796     
 Born           1   3.8568987742835903E-002
 Born           2   1.1602032160505628E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4760061883901594     
 Born           1   3.9294363562511612E-002
 Born           2   1.2645644247821712E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   121.02962774951267     
 Born           1   2.6090858094061965E-002
 Born           2   4.1971091365566678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   122.78234561855578     
 Born           1   3.9329365151874622E-002
 Born           2   1.2707019973262770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4434715883245337     
 Born           1   3.8597216842985199E-002
 Born           2   1.1655403212564499E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4429669778634198     
 Born           1   3.8597216843024584E-002
 Born           2   1.1655403210930641E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8848392668394034     
 Born           1   3.8597216842980425E-002
 Born           2   1.1655403212367307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4430935954614306     
 Born           1   3.9329365151871049E-002
 Born           2   1.2707019970707397E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8837469546450158     
 Born           1   3.8597216843021240E-002
 Born           2   1.1655403211288628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8848392668385365     
 Born           1   3.8597216843011699E-002
 Born           2   1.1655403210825804E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8836543593987898     
 Born           1   3.9329365151874109E-002
 Born           2   1.2707019970830947E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4434715883246936     
 Born           1   3.8597216842955133E-002
 Born           2   1.1655403214289347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8848392668392844     
 Born           1   3.8597216843039843E-002
 Born           2   1.1655403210221680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4429669778630414     
 Born           1   3.8597216842982791E-002
 Born           2   1.1655403211442907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4430935954614741     
 Born           1   3.9329365151879347E-002
 Born           2   1.2707019969632685E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1155.2557692867510     
 Born           1   2.6090858094061965E-002
 Born           2   4.1971091365566678E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   122.78234561855578     
 Born           1   3.9329365151874622E-002
 Born           2   1.2707019973262770E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4434715883245337     
 Born           1   3.8597216842985199E-002
 Born           2   1.1655403212564499E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4429669778634198     
 Born           1   3.8597216843024584E-002
 Born           2   1.1655403210930641E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.8848392668394034     
 Born           1   3.8597216842980425E-002
 Born           2   1.1655403212367307E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4430935954614306     
 Born           1   3.9329365151871049E-002
 Born           2   1.2707019970707397E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8837469546450158     
 Born           1   3.8597216843021240E-002
 Born           2   1.1655403211288628E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.8848392668385365     
 Born           1   3.8597216843011699E-002
 Born           2   1.1655403210825804E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8836543593987898     
 Born           1   3.9329365151874109E-002
 Born           2   1.2707019970830947E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4434715883246936     
 Born           1   3.8597216842955133E-002
 Born           2   1.1655403214289347E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.8848392668392844     
 Born           1   3.8597216843039843E-002
 Born           2   1.1655403210221680E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4429669778630414     
 Born           1   3.8597216842982791E-002
 Born           2   1.1655403211442907E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4430935954614741     
 Born           1   3.9329365151879347E-002
 Born           2   1.2707019969632685E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   127.56001193803480     
 Born           1   2.6108827516409795E-002
 Born           2   4.2178217430066127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   129.39204890357479     
 Born           1   3.9383677976148321E-002
 Born           2   1.2790603080409455E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4015098079213448     
 Born           1   3.8642447417738909E-002
 Born           2   1.1728204938507038E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4010098072368873     
 Born           1   3.8642447417774214E-002
 Born           2   1.1728204938595819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8009258386654849     
 Born           1   3.8642447417735364E-002
 Born           2   1.1728204939081836E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4011351697530321     
 Born           1   3.9383677976137087E-002
 Born           2   1.2790603082553983E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7998425835258587     
 Born           1   3.8642447417781202E-002
 Born           2   1.1728204937848538E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8009258386646181     
 Born           1   3.8642447417779384E-002
 Born           2   1.1728204938095110E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7997504173024588     
 Born           1   3.9383677976133590E-002
 Born           2   1.2790603082271716E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4015098079215011     
 Born           1   3.8642447417749172E-002
 Born           2   1.1728204936561220E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8009258386653553     
 Born           1   3.8642447417786482E-002
 Born           2   1.1728204937435853E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4010098072365089     
 Born           1   3.8642447417728848E-002
 Born           2   1.1728204940349496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4011351697530721     
 Born           1   3.9383677976141951E-002
 Born           2   1.2790603082000896E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1147.5919590941714     
 Born           1   2.6108827516409795E-002
 Born           2   4.2178217430066127E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   129.39204890357479     
 Born           1   3.9383677976148321E-002
 Born           2   1.2790603080409455E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4015098079213448     
 Born           1   3.8642447417738909E-002
 Born           2   1.1728204938507038E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4010098072368873     
 Born           1   3.8642447417774214E-002
 Born           2   1.1728204938595819E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.8009258386654849     
 Born           1   3.8642447417735364E-002
 Born           2   1.1728204939081836E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4011351697530321     
 Born           1   3.9383677976137087E-002
 Born           2   1.2790603082553983E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.7998425835258587     
 Born           1   3.8642447417781202E-002
 Born           2   1.1728204937848538E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.8009258386646181     
 Born           1   3.8642447417779384E-002
 Born           2   1.1728204938095110E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.7997504173024588     
 Born           1   3.9383677976133590E-002
 Born           2   1.2790603082271716E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4015098079215011     
 Born           1   3.8642447417749172E-002
 Born           2   1.1728204936561220E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.8009258386653553     
 Born           1   3.8642447417786482E-002
 Born           2   1.1728204937435853E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4010098072365089     
 Born           1   3.8642447417728848E-002
 Born           2   1.1728204940349496E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4011351697530721     
 Born           1   3.9383677976141951E-002
 Born           2   1.2790603082000896E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   136.53681322482927     
 Born           1   2.6130233263162314E-002
 Born           2   4.2437586286870303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   138.11647913474687     
 Born           1   3.9464123813038099E-002
 Born           2   1.2899110025214175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3513175806061133     
 Born           1   3.8711313524756014E-002
 Born           2   1.1822894217431354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3508230941271631     
 Born           1   3.8711313524802837E-002
 Born           2   1.1822894215870908E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7005535351129399     
 Born           1   3.8711313524757998E-002
 Born           2   1.1822894217069798E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3509469581696676     
 Born           1   3.9464123813039306E-002
 Born           2   1.2899110023884894E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6994811192343722     
 Born           1   3.8711313524802948E-002
 Born           2   1.1822894215746834E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7005535351120731     
 Born           1   3.8711313524804662E-002
 Born           2   1.1822894216661782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6993894673727663     
 Born           1   3.9464123813042006E-002
 Born           2   1.2899110024000573E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3513175806062732     
 Born           1   3.8711313524746042E-002
 Born           2   1.1822894214868476E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7005535351128156     
 Born           1   3.8711313524803011E-002
 Born           2   1.1822894214295765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3508230941267927     
 Born           1   3.8711313524752509E-002
 Born           2   1.1822894217847805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3509469581697049     
 Born           1   3.9464123813052261E-002
 Born           2   1.2899110023598378E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1138.2013511771640     
 Born           1   2.6130233263162314E-002
 Born           2   4.2437586286870303E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   138.11647913474687     
 Born           1   3.9464123813038099E-002
 Born           2   1.2899110025214175E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3513175806061133     
 Born           1   3.8711313524756014E-002
 Born           2   1.1822894217431354E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3508230941271631     
 Born           1   3.8711313524802837E-002
 Born           2   1.1822894215870908E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.7005535351129399     
 Born           1   3.8711313524757998E-002
 Born           2   1.1822894217069798E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3509469581696676     
 Born           1   3.9464123813039306E-002
 Born           2   1.2899110023884894E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.6994811192343722     
 Born           1   3.8711313524802948E-002
 Born           2   1.1822894215746834E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.7005535351120731     
 Born           1   3.8711313524804662E-002
 Born           2   1.1822894216661782E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.6993894673727663     
 Born           1   3.9464123813042006E-002
 Born           2   1.2899110024000573E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3513175806062732     
 Born           1   3.8711313524746042E-002
 Born           2   1.1822894214868476E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.7005535351128156     
 Born           1   3.8711313524803011E-002
 Born           2   1.1822894214295765E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3508230941267927     
 Born           1   3.8711313524752509E-002
 Born           2   1.1822894217847805E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3509469581697049     
 Born           1   3.9464123813052261E-002
 Born           2   1.2899110023598378E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   148.41937493791386     
 Born           1   2.6149622390404414E-002
 Born           2   4.2743001360492042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   149.34345281553558     
 Born           1   3.9579104393284874E-002
 Born           2   1.3035960343003476E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2957696841359105     
 Born           1   3.8811977159305844E-002
 Born           2   1.1942560272810561E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2933565272450833     
 Born           1   3.8811977159342897E-002
 Born           2   1.1942560271602973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5951498727076903     
 Born           1   3.8811977159304192E-002
 Born           2   1.1942560272913765E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2993801906625366     
 Born           1   3.9579104393293985E-002
 Born           2   1.3035960341987345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5845617277912627     
 Born           1   3.8811977159351842E-002
 Born           2   1.1942560269754922E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5951498727064521     
 Born           1   3.8811977159338137E-002
 Born           2   1.1942560270881649E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5844706663459611     
 Born           1   3.9579104393291431E-002
 Born           2   1.3035960342389712E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2957696841360562     
 Born           1   3.8811977159285416E-002
 Born           2   1.1942560272537993E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5951498727083369     
 Born           1   3.8811977159368211E-002
 Born           2   1.1942560270932452E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2933565272447245     
 Born           1   3.8811977159308904E-002
 Born           2   1.1942560272041624E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2993801906626983     
 Born           1   3.9579104393290945E-002
 Born           2   1.3035960341573833E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.9463769100432     
 Born           1   2.6149622390404414E-002
 Born           2   4.2743001360492042E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   149.34345281553558     
 Born           1   3.9579104393284874E-002
 Born           2   1.3035960343003476E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2957696841359105     
 Born           1   3.8811977159305844E-002
 Born           2   1.1942560272810561E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2933565272450833     
 Born           1   3.8811977159342897E-002
 Born           2   1.1942560271602973E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.5951498727076903     
 Born           1   3.8811977159304192E-002
 Born           2   1.1942560272913765E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2993801906625366     
 Born           1   3.9579104393293985E-002
 Born           2   1.3035960341987345E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5845617277912627     
 Born           1   3.8811977159351842E-002
 Born           2   1.1942560269754922E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.5951498727064521     
 Born           1   3.8811977159338137E-002
 Born           2   1.1942560270881649E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5844706663459611     
 Born           1   3.9579104393291431E-002
 Born           2   1.3035960342389712E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2957696841360562     
 Born           1   3.8811977159285416E-002
 Born           2   1.1942560272537993E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.5951498727083369     
 Born           1   3.8811977159368211E-002
 Born           2   1.1942560270932452E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2933565272447245     
 Born           1   3.8811977159308904E-002
 Born           2   1.1942560272041624E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2993801906626983     
 Born           1   3.9579104393290945E-002
 Born           2   1.3035960341573833E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   163.75639198559296     
 Born           1   2.6153940132078331E-002
 Born           2   4.3075500818746720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   163.54916400642799     
 Born           1   3.9738561313043409E-002
 Born           2   1.3205308879881740E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3114548274080065     
 Born           1   3.8954083756131935E-002
 Born           2   1.2090951475021651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2296528692177366     
 Born           1   3.8954083756165658E-002
 Born           2   1.2090951476688590E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6265569450302966     
 Born           1   3.8954083756140255E-002
 Born           2   1.2090951474014010E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3151021199250232     
 Born           1   3.9738561313028296E-002
 Born           2   1.3205308882098640E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4571696997385359     
 Born           1   3.8954083756158185E-002
 Born           2   1.2090951477099077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6265569450290496     
 Born           1   3.8954083756169149E-002
 Born           2   1.2090951476808318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4570792944777278     
 Born           1   3.9738561313018256E-002
 Born           2   1.3205308882077255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3114548274081539     
 Born           1   3.8954083756123907E-002
 Born           2   1.2090951473573856E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6265569450309485     
 Born           1   3.8954083756185122E-002
 Born           2   1.2090951473402879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2296528692173805     
 Born           1   3.8954083756141102E-002
 Born           2   1.2090951473773344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3151021199251858     
 Born           1   3.9738561313030510E-002
 Born           2   1.3205308881458994E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.4319311950665     
 Born           1   2.6153940132078331E-002
 Born           2   4.3075500818746720E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   163.54916400642799     
 Born           1   3.9738561313043409E-002
 Born           2   1.3205308879881740E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3114548274080065     
 Born           1   3.8954083756131935E-002
 Born           2   1.2090951475021651E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2296528692177366     
 Born           1   3.8954083756165658E-002
 Born           2   1.2090951476688590E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.6265569450302966     
 Born           1   3.8954083756140255E-002
 Born           2   1.2090951474014010E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3151021199250232     
 Born           1   3.9738561313028296E-002
 Born           2   1.3205308882098640E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4571696997385359     
 Born           1   3.8954083756158185E-002
 Born           2   1.2090951477099077E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.6265569450290496     
 Born           1   3.8954083756169149E-002
 Born           2   1.2090951476808318E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4570792944777278     
 Born           1   3.9738561313018256E-002
 Born           2   1.3205308882077255E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3114548274081539     
 Born           1   3.8954083756123907E-002
 Born           2   1.2090951473573856E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.6265569450309485     
 Born           1   3.8954083756185122E-002
 Born           2   1.2090951473402879E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2296528692173805     
 Born           1   3.8954083756141102E-002
 Born           2   1.2090951473773344E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3151021199251858     
 Born           1   3.9738561313030510E-002
 Born           2   1.3205308881458994E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   183.15036573194601     
 Born           1   2.6116531043936186E-002
 Born           2   4.3392128179739887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   181.26678242102869     
 Born           1   3.9953889645839832E-002
 Born           2   1.3412069748017040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3329938367950227     
 Born           1   3.9148671560186074E-002
 Born           2   1.2272494046469573E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1607937909770527     
 Born           1   3.9148671560216064E-002
 Born           2   1.2272494048413924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6696804654800133     
 Born           1   3.9148671560181716E-002
 Born           2   1.2272494046974855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3366866312527748     
 Born           1   3.9953889645839603E-002
 Born           2   1.3412069749840715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3194681356961659     
 Born           1   3.9148671560224745E-002
 Born           2   1.2272494047427680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6696804654787378     
 Born           1   3.9148671560220609E-002
 Born           2   1.2272494048444125E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3193784418332584     
 Born           1   3.9953889645841394E-002
 Born           2   1.3412069750305745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3329938367951755     
 Born           1   3.9148671560190522E-002
 Born           2   1.2272494047302132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6696804654806741     
 Born           1   3.9148671560204178E-002
 Born           2   1.2272494048139122E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1607937909767072     
 Born           1   3.9148671560185165E-002
 Born           2   1.2272494046742513E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3366866312529435     
 Born           1   3.9953889645846320E-002
 Born           2   1.3412069749377871E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8136427531592     
 Born           1   2.6116531043936186E-002
 Born           2   4.3392128179739887E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   181.26678242102869     
 Born           1   3.9953889645839832E-002
 Born           2   1.3412069748017040E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3329938367950227     
 Born           1   3.9148671560186074E-002
 Born           2   1.2272494046469573E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1607937909770527     
 Born           1   3.9148671560216064E-002
 Born           2   1.2272494048413924E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.6696804654800133     
 Born           1   3.9148671560181716E-002
 Born           2   1.2272494046974855E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3366866312527748     
 Born           1   3.9953889645839603E-002
 Born           2   1.3412069749840715E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.3194681356961659     
 Born           1   3.9148671560224745E-002
 Born           2   1.2272494047427680E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.6696804654787378     
 Born           1   3.9148671560220609E-002
 Born           2   1.2272494048444125E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.3193784418332584     
 Born           1   3.9953889645841394E-002
 Born           2   1.3412069750305745E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3329938367951755     
 Born           1   3.9148671560190522E-002
 Born           2   1.2272494047302132E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.6696804654806741     
 Born           1   3.9148671560204178E-002
 Born           2   1.2272494048139122E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1607937909767072     
 Born           1   3.9148671560185165E-002
 Born           2   1.2272494046742513E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3366866312529435     
 Born           1   3.9953889645846320E-002
 Born           2   1.3412069749377871E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   207.14743830205387     
 Born           1   2.5988200177546984E-002
 Born           2   4.3608415927093555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   202.98866071162854     
 Born           1   4.0237761790528882E-002
 Born           2   1.3661914802290536E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3617617753692102     
 Born           1   3.9407992630712325E-002
 Born           2   1.2492287201306947E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0878255311818323     
 Born           1   3.9407992630748248E-002
 Born           2   1.2492287199045106E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7272719956531208     
 Born           1   3.9407992630707968E-002
 Born           2   1.2492287201582497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3655102231820759     
 Born           1   4.0237761790547687E-002
 Born           2   1.3661914801651502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1735492934699874     
 Born           1   3.9407992630737632E-002
 Born           2   1.2492287199956242E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7272719956518454     
 Born           1   3.9407992630743786E-002
 Born           2   1.2492287199193205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1734603566181434     
 Born           1   4.0237761790538715E-002
 Born           2   1.3661914802145147E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3617617753693620     
 Born           1   3.9407992630700724E-002
 Born           2   1.2492287202669580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7272719956538030     
 Born           1   3.9407992630749948E-002
 Born           2   1.2492287199428978E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0878255311815010     
 Born           1   3.9407992630693910E-002
 Born           2   1.2492287202271364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3655102231822482     
 Born           1   4.0237761790542163E-002
 Born           2   1.3661914801870492E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1075.5335899363427     
 Born           1   2.5988200177546984E-002
 Born           2   4.3608415927093555E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   202.98866071162854     
 Born           1   4.0237761790528882E-002
 Born           2   1.3661914802290536E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3617617753692102     
 Born           1   3.9407992630712325E-002
 Born           2   1.2492287201306947E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0878255311818323     
 Born           1   3.9407992630748248E-002
 Born           2   1.2492287199045106E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.7272719956531208     
 Born           1   3.9407992630707968E-002
 Born           2   1.2492287201582497E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3655102231820759     
 Born           1   4.0237761790547687E-002
 Born           2   1.3661914801651502E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.1735492934699874     
 Born           1   3.9407992630737632E-002
 Born           2   1.2492287199956242E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.7272719956518454     
 Born           1   3.9407992630743786E-002
 Born           2   1.2492287199193205E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.1734603566181434     
 Born           1   4.0237761790538715E-002
 Born           2   1.3661914802145147E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3617617753693620     
 Born           1   3.9407992630700724E-002
 Born           2   1.2492287202669580E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.7272719956538030     
 Born           1   3.9407992630749948E-002
 Born           2   1.2492287199428978E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0878255311815010     
 Born           1   3.9407992630693910E-002
 Born           2   1.2492287202271364E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3655102231822482     
 Born           1   4.0237761790542163E-002
 Born           2   1.3661914801870492E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   235.98575086701274     
 Born           1   2.5686344582417496E-002
 Born           2   4.3575347092692487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   228.94257214938253     
 Born           1   4.0603785022976610E-002
 Born           2   1.3961215211874087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3992324044411459     
 Born           1   3.9745171242335134E-002
 Born           2   1.2756046108843222E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0116536610301159     
 Born           1   3.9745171242373235E-002
 Born           2   1.2756046109049178E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8022806487158061     
 Born           1   3.9745171242335675E-002
 Born           2   1.2756046109369811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4030482475844446     
 Born           1   4.0603785022968110E-002
 Born           2   1.3961215210924805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0212241643596318     
 Born           1   3.9745171242382277E-002
 Born           2   1.2756046107471368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8022806487145022     
 Born           1   3.9745171242395766E-002
 Born           2   1.2756046107246534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0211360234937406     
 Born           1   4.0603785022954607E-002
 Born           2   1.3961215213496617E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3992324044412978     
 Born           1   3.9745171242346264E-002
 Born           2   1.2756046106758063E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8022806487165042     
 Born           1   3.9745171242373686E-002
 Born           2   1.2756046108151960E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0116536610297979     
 Born           1   3.9745171242331498E-002
 Born           2   1.2756046109701550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4030482475846142     
 Born           1   4.0603785022962205E-002
 Born           2   1.3961215211733647E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1047.0449423542859     
 Born           1   2.5686344582417496E-002
 Born           2   4.3575347092692487E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   228.94257214938253     
 Born           1   4.0603785022976610E-002
 Born           2   1.3961215211874087E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3992324044411459     
 Born           1   3.9745171242335134E-002
 Born           2   1.2756046108843222E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0116536610301159     
 Born           1   3.9745171242373235E-002
 Born           2   1.2756046109049178E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.8022806487158061     
 Born           1   3.9745171242335675E-002
 Born           2   1.2756046109369811E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4030482475844446     
 Born           1   4.0603785022968110E-002
 Born           2   1.3961215210924805E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.0212241643596318     
 Born           1   3.9745171242382277E-002
 Born           2   1.2756046107471368E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.8022806487145022     
 Born           1   3.9745171242395766E-002
 Born           2   1.2756046107246534E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.0211360234937406     
 Born           1   4.0603785022954607E-002
 Born           2   1.3961215213496617E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3992324044412978     
 Born           1   3.9745171242346264E-002
 Born           2   1.2756046106758063E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.8022806487165042     
 Born           1   3.9745171242373686E-002
 Born           2   1.2756046108151960E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0116536610297979     
 Born           1   3.9745171242331498E-002
 Born           2   1.2756046109701550E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4030482475846142     
 Born           1   4.0603785022962205E-002
 Born           2   1.3961215211733647E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   269.14017538667622     
 Born           1   2.5088525745033674E-002
 Born           2   4.3060898061799281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   258.68691682799516     
 Born           1   4.1065862869399734E-002
 Born           2   1.4316870658283526E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4469085726326929     
 Born           1   4.0173573909458041E-002
 Born           2   1.3069942760050968E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9328917055314445     
 Born           1   4.0173573909484839E-002
 Born           2   1.3069942761127686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8977138150258526     
 Born           1   4.0173573909448271E-002
 Born           2   1.3069942760134606E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4508052462162935     
 Born           1   4.1065862869421030E-002
 Born           2   1.4316870656935014E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8637197905871021     
 Born           1   4.0173573909473154E-002
 Born           2   1.3069942761450133E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8977138150245381     
 Born           1   4.0173573909481078E-002
 Born           2   1.3069942761782414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8636324842143530     
 Born           1   4.1065862869410240E-002
 Born           2   1.4316870658250103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4469085726328421     
 Born           1   4.0173573909437162E-002
 Born           2   1.3069942762616599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8977138150265649     
 Born           1   4.0173573909505600E-002
 Born           2   1.3069942759937926E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9328917055311319     
 Born           1   4.0173573909452170E-002
 Born           2   1.3069942759970883E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4508052462164658     
 Born           1   4.1065862869423368E-002
 Born           2   1.4316870657137047E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1007.7755854633588     
 Born           1   2.5088525745033674E-002
 Born           2   4.3060898061799281E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   258.68691682799516     
 Born           1   4.1065862869399734E-002
 Born           2   1.4316870658283526E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4469085726326929     
 Born           1   4.0173573909458041E-002
 Born           2   1.3069942760050968E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9328917055314445     
 Born           1   4.0173573909484839E-002
 Born           2   1.3069942761127686E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.8977138150258526     
 Born           1   4.0173573909448271E-002
 Born           2   1.3069942760134606E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4508052462162935     
 Born           1   4.1065862869421030E-002
 Born           2   1.4316870656935014E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8637197905871021     
 Born           1   4.0173573909473154E-002
 Born           2   1.3069942761450133E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.8977138150245381     
 Born           1   4.0173573909481078E-002
 Born           2   1.3069942761782414E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8636324842143530     
 Born           1   4.1065862869410240E-002
 Born           2   1.4316870658250103E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4469085726328421     
 Born           1   4.0173573909437162E-002
 Born           2   1.3069942762616599E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.8977138150265649     
 Born           1   4.0173573909505600E-002
 Born           2   1.3069942759937926E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9328917055311319     
 Born           1   4.0173573909452170E-002
 Born           2   1.3069942759970883E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4508052462164658     
 Born           1   4.1065862869423368E-002
 Born           2   1.4316870657137047E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   304.73751033942364     
 Born           1   2.4047375023622447E-002
 Born           2   4.1766427078969208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   290.59217608666796     
 Born           1   4.1637048302411946E-002
 Born           2   1.4735932342557268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5061979248419570     
 Born           1   4.0705686133841207E-002
 Born           2   1.3440260119033600E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9061099274328366     
 Born           1   4.0705686133894532E-002
 Born           2   1.3440260121328748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0163884733448665     
 Born           1   4.0705686133844204E-002
 Born           2   1.3440260119410789E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5101905529673969     
 Born           1   4.1637048302419613E-002
 Born           2   1.4735932342002387E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8153534362437291     
 Born           1   4.0705686133896850E-002
 Born           2   1.3440260122122492E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0163884733435165     
 Born           1   4.0705686133907473E-002
 Born           2   1.3440260121482176E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8115499290367936     
 Born           1   4.1637048302420300E-002
 Born           2   1.4735932342499342E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5061979248421187     
 Born           1   4.0705686133857846E-002
 Born           2   1.3440260120494072E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0163884733456054     
 Born           1   4.0705686133889113E-002
 Born           2   1.3440260120768375E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9061099274318285     
 Born           1   4.0705686133839257E-002
 Born           2   1.3440260120276248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5101905529675799     
 Born           1   4.1637048302423818E-002
 Born           2   1.4735932341081580E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   953.90128954892680     
 Born           1   2.4047375023622447E-002
 Born           2   4.1766427078969208E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   290.59217608666796     
 Born           1   4.1637048302411946E-002
 Born           2   1.4735932342557268E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5061979248419570     
 Born           1   4.0705686133841207E-002
 Born           2   1.3440260119033600E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9061099274328366     
 Born           1   4.0705686133894532E-002
 Born           2   1.3440260121328748E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0163884733448665     
 Born           1   4.0705686133844204E-002
 Born           2   1.3440260119410789E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5101905529673969     
 Born           1   4.1637048302419613E-002
 Born           2   1.4735932342002387E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8153534362437291     
 Born           1   4.0705686133896850E-002
 Born           2   1.3440260122122492E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0163884733435165     
 Born           1   4.0705686133907473E-002
 Born           2   1.3440260121482176E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8115499290367936     
 Born           1   4.1637048302420300E-002
 Born           2   1.4735932342499342E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5061979248421187     
 Born           1   4.0705686133857846E-002
 Born           2   1.3440260120494072E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0163884733456054     
 Born           1   4.0705686133889113E-002
 Born           2   1.3440260120768375E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9061099274318285     
 Born           1   4.0705686133839257E-002
 Born           2   1.3440260120276248E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5101905529675799     
 Born           1   4.1637048302423818E-002
 Born           2   1.4735932341081580E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   339.35699992690718     
 Born           1   2.2449901767004433E-002
 Born           2   3.9424459386839930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   321.66083036324653     
 Born           1   4.2327560252107099E-002
 Born           2   1.5224867915318441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5781985912021090     
 Born           1   4.1351179088906613E-002
 Born           2   1.3872723108151433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9690043151735797     
 Born           1   4.1351179088923579E-002
 Born           2   1.3872723110636869E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1605023695678085     
 Born           1   4.1351179088900937E-002
 Born           2   1.3872723108343887E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5823037836327032     
 Born           1   4.2327560252101701E-002
 Born           2   1.5224867915407831E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9412745014817876     
 Born           1   4.1351179088931968E-002
 Born           2   1.3872723109146088E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1605023695664141     
 Born           1   4.1351179088933397E-002
 Born           2   1.3872723109874450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9373352101202128     
 Born           1   4.2327560252108709E-002
 Born           2   1.5224867915084787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5781985912022742     
 Born           1   4.1351179088891549E-002
 Born           2   1.3872723106989957E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1605023695685670     
 Born           1   4.1351179088948010E-002
 Born           2   1.3872723107385390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9690043151725209     
 Born           1   4.1351179088879336E-002
 Born           2   1.3872723109467858E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5823037836328799     
 Born           1   4.2327560252106031E-002
 Born           2   1.5224867916303797E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   883.55814788429370     
 Born           1   2.2449901767004433E-002
 Born           2   3.9424459386839930E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   321.66083036324653     
 Born           1   4.2327560252107099E-002
 Born           2   1.5224867915318441E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5781985912021090     
 Born           1   4.1351179088906613E-002
 Born           2   1.3872723108151433E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9690043151735797     
 Born           1   4.1351179088923579E-002
 Born           2   1.3872723110636869E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.1605023695678085     
 Born           1   4.1351179088900937E-002
 Born           2   1.3872723108343887E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5823037836327032     
 Born           1   4.2327560252101701E-002
 Born           2   1.5224867915407831E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9412745014817876     
 Born           1   4.1351179088931968E-002
 Born           2   1.3872723109146088E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.1605023695664141     
 Born           1   4.1351179088933397E-002
 Born           2   1.3872723109874450E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9373352101202128     
 Born           1   4.2327560252108709E-002
 Born           2   1.5224867915084787E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5781985912022742     
 Born           1   4.1351179088891549E-002
 Born           2   1.3872723106989957E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.1605023695685670     
 Born           1   4.1351179088948010E-002
 Born           2   1.3872723107385390E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9690043151725209     
 Born           1   4.1351179088879336E-002
 Born           2   1.3872723109467858E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5823037836328799     
 Born           1   4.2327560252106031E-002
 Born           2   1.5224867916303797E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   368.67782020598958     
 Born           1   2.0314859404352504E-002
 Born           2   3.5979036380667571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   348.15449464041274     
 Born           1   4.3141495175877932E-002
 Born           2   1.5788239514340330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6633444838202696     
 Born           1   4.2113716120689704E-002
 Born           2   1.4371301394070567E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0433447078224969     
 Born           1   4.2113716120732968E-002
 Born           2   1.4371301393635818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3309242617783781     
 Born           1   4.2113716120687365E-002
 Born           2   1.4371301393607686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6675797842297122     
 Born           1   4.3141495175865144E-002
 Born           2   1.5788239512737632E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0901065907097784     
 Born           1   4.2113716120736500E-002
 Born           2   1.4371301393752034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3309242617769552     
 Born           1   4.2113716120734064E-002
 Born           2   1.4371301393594925E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0860113770030466     
 Born           1   4.3141495175859405E-002
 Born           2   1.5788239513827838E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6633444838204303     
 Born           1   4.2113716120686220E-002
 Born           2   1.4371301395273947E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3309242617791739     
 Born           1   4.2113716120736548E-002
 Born           2   1.4371301393392859E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0433447078213840     
 Born           1   4.2113716120692556E-002
 Born           2   1.4371301394134868E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6675797842298898     
 Born           1   4.3141495175865782E-002
 Born           2   1.5788239512400836E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   799.89434246411395     
 Born           1   2.0314859404352504E-002
 Born           2   3.5979036380667571E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   348.15449464041274     
 Born           1   4.3141495175877932E-002
 Born           2   1.5788239514340330E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6633444838202696     
 Born           1   4.2113716120689704E-002
 Born           2   1.4371301394070567E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0433447078224969     
 Born           1   4.2113716120732968E-002
 Born           2   1.4371301393635818E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.3309242617783781     
 Born           1   4.2113716120687365E-002
 Born           2   1.4371301393607686E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6675797842297122     
 Born           1   4.3141495175865144E-002
 Born           2   1.5788239512737632E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.0901065907097784     
 Born           1   4.2113716120736500E-002
 Born           2   1.4371301393752034E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.3309242617769552     
 Born           1   4.2113716120734064E-002
 Born           2   1.4371301393594925E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.0860113770030466     
 Born           1   4.3141495175859405E-002
 Born           2   1.5788239513827838E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6633444838204303     
 Born           1   4.2113716120686220E-002
 Born           2   1.4371301395273947E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.3309242617791739     
 Born           1   4.2113716120736548E-002
 Born           2   1.4371301393392859E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0433447078213840     
 Born           1   4.2113716120692556E-002
 Born           2   1.4371301394134868E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6675797842298898     
 Born           1   4.3141495175865782E-002
 Born           2   1.5788239512400836E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   389.64098513223405     
 Born           1   1.7849428310901163E-002
 Born           2   3.1715720891719004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   367.40952943707634     
 Born           1   4.4071666335754156E-002
 Born           2   1.6426490563852011E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7608492788306220     
 Born           1   4.2985956770272678E-002
 Born           2   1.4936212525301025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1284531266041871     
 Born           1   4.2985956770354376E-002
 Born           2   1.4936212525544379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5260813131126341     
 Born           1   4.2985956770280130E-002
 Born           2   1.4936212524852027E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7652320418089280     
 Born           1   4.4071666335768561E-002
 Born           2   1.6426490562015573E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2604940268853166     
 Born           1   4.2985956770349637E-002
 Born           2   1.4936212525876692E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5260813131111544     
 Born           1   4.2985956770356236E-002
 Born           2   1.4936212525148759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2562226391875448     
 Born           1   4.4071666335757959E-002
 Born           2   1.6426490563011719E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7608492788307855     
 Born           1   4.2985956770287874E-002
 Born           2   1.4936212524978759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5260813131134530     
 Born           1   4.2985956770334038E-002
 Born           2   1.4936212526294842E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1284531266030111     
 Born           1   4.2985956770284869E-002
 Born           2   1.4936212524202516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7652320418091136     
 Born           1   4.4071666335768832E-002
 Born           2   1.6426490562175970E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   711.99372864439943     
 Born           1   1.7849428310901163E-002
 Born           2   3.1715720891719004E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   367.40952943707634     
 Born           1   4.4071666335754156E-002
 Born           2   1.6426490563852011E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7608492788306220     
 Born           1   4.2985956770272678E-002
 Born           2   1.4936212525301025E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1284531266041871     
 Born           1   4.2985956770354376E-002
 Born           2   1.4936212525544379E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.5260813131126341     
 Born           1   4.2985956770280130E-002
 Born           2   1.4936212524852027E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7652320418089280     
 Born           1   4.4071666335768561E-002
 Born           2   1.6426490562015573E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.2604940268853166     
 Born           1   4.2985956770349637E-002
 Born           2   1.4936212525876692E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.5260813131111544     
 Born           1   4.2985956770356236E-002
 Born           2   1.4936212525148759E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.2562226391875448     
 Born           1   4.4071666335757959E-002
 Born           2   1.6426490563011719E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7608492788307855     
 Born           1   4.2985956770287874E-002
 Born           2   1.4936212524978759E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.5260813131134530     
 Born           1   4.2985956770334038E-002
 Born           2   1.4936212526294842E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1284531266030111     
 Born           1   4.2985956770284869E-002
 Born           2   1.4936212524202516E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7652320418091136     
 Born           1   4.4071666335768832E-002
 Born           2   1.6426490562175970E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   401.93951603825326     
 Born           1   1.5378336550597468E-002
 Born           2   2.7169957653196713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   379.18711531088894     
 Born           1   4.5092135644058021E-002
 Born           2   1.7132538301142754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8679028975336180     
 Born           1   4.3942350277220474E-002
 Born           2   1.5560857781884391E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2218954482823401     
 Born           1   4.3942350277292659E-002
 Born           2   1.5560857782190342E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7403511910863827     
 Born           1   4.3942350277221071E-002
 Born           2   1.5560857781804523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8724483026399845     
 Born           1   4.5092135644030702E-002
 Born           2   1.7132538301692154E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4475670892185182     
 Born           1   4.3942350277282528E-002
 Born           2   1.5560857782853801E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7403511910848763     
 Born           1   4.3942350277277165E-002
 Born           2   1.5560857783548143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4431011718993894     
 Born           1   4.5092135644029016E-002
 Born           2   1.7132538301988130E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8679028975337788     
 Born           1   4.3942350277221924E-002
 Born           2   1.5560857780311466E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7403511910872531     
 Born           1   4.3942350277293263E-002
 Born           2   1.5560857781088684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2218954482810958     
 Born           1   4.3942350277225588E-002
 Born           2   1.5560857781030311E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8724483026401826     
 Born           1   4.5092135644032784E-002
 Born           2   1.7132538301630241E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   631.11683617685458     
 Born           1   1.5378336550597468E-002
 Born           2   2.7169957653196713E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   379.18711531088894     
 Born           1   4.5092135644058021E-002
 Born           2   1.7132538301142754E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8679028975336180     
 Born           1   4.3942350277220474E-002
 Born           2   1.5560857781884391E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2218954482823401     
 Born           1   4.3942350277292659E-002
 Born           2   1.5560857782190342E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7403511910863827     
 Born           1   4.3942350277221071E-002
 Born           2   1.5560857781804523E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8724483026399845     
 Born           1   4.5092135644030702E-002
 Born           2   1.7132538301692154E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4475670892185182     
 Born           1   4.3942350277282528E-002
 Born           2   1.5560857782853801E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7403511910848763     
 Born           1   4.3942350277277165E-002
 Born           2   1.5560857783548143E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4431011718993894     
 Born           1   4.5092135644029016E-002
 Born           2   1.7132538301988130E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8679028975337788     
 Born           1   4.3942350277221924E-002
 Born           2   1.5560857780311466E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7403511910872531     
 Born           1   4.3942350277293263E-002
 Born           2   1.5560857781088684E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2218954482810958     
 Born           1   4.3942350277225588E-002
 Born           2   1.5560857781030311E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8724483026401826     
 Born           1   4.5092135644032784E-002
 Born           2   1.7132538301630241E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.57506799993536     
 Born           1   1.3192175796585817E-002
 Born           2   2.2870595463917740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.19289548999279     
 Born           1   4.6148788720391062E-002
 Born           2   1.7887132060589260E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9786601547440945     
 Born           1   4.4930079410758605E-002
 Born           2   1.6227663853614848E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3186023861444678     
 Born           1   4.4930079410827502E-002
 Born           2   1.6227663851570530E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9620382143700432     
 Born           1   4.4930079410757516E-002
 Born           2   1.6227663854303975E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9833780706323898     
 Born           1   4.6148788720374929E-002
 Born           2   1.7887132060012958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6411828326663898     
 Born           1   4.4930079410829042E-002
 Born           2   1.6227663852042516E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9620382143684676     
 Born           1   4.4930079410835017E-002
 Born           2   1.6227663851784411E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6365091834621346     
 Born           1   4.6148788720368747E-002
 Born           2   1.7887132061389312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9786601547442721     
 Born           1   4.4930079410754609E-002
 Born           2   1.6227663853086928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9620382143709296     
 Born           1   4.4930079410825524E-002
 Born           2   1.6227663853858642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3186023861431568     
 Born           1   4.4930079410756052E-002
 Born           2   1.6227663854727315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9833780706325754     
 Born           1   4.6148788720375415E-002
 Born           2   1.7887132060767953E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   565.07012288182295     
 Born           1   1.3192175796585817E-002
 Born           2   2.2870595463917740E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.19289548999279     
 Born           1   4.6148788720391062E-002
 Born           2   1.7887132060589260E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9786601547440945     
 Born           1   4.4930079410758605E-002
 Born           2   1.6227663853614848E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3186023861444678     
 Born           1   4.4930079410827502E-002
 Born           2   1.6227663851570530E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9620382143700432     
 Born           1   4.4930079410757516E-002
 Born           2   1.6227663854303975E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9833780706323898     
 Born           1   4.6148788720374929E-002
 Born           2   1.7887132060012958E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.6411828326663898     
 Born           1   4.4930079410829042E-002
 Born           2   1.6227663852042516E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9620382143684676     
 Born           1   4.4930079410835017E-002
 Born           2   1.6227663851784411E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.6365091834621346     
 Born           1   4.6148788720368747E-002
 Born           2   1.7887132061389312E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9786601547442721     
 Born           1   4.4930079410754609E-002
 Born           2   1.6227663853086928E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9620382143709296     
 Born           1   4.4930079410825524E-002
 Born           2   1.6227663853858642E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3186023861431568     
 Born           1   4.4930079410756052E-002
 Born           2   1.6227663854727315E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9833780706325754     
 Born           1   4.6148788720375415E-002
 Born           2   1.7887132060767953E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   409.14336611459385     
 Born           1   1.1448169057811321E-002
 Born           2   1.9153932573399944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.52162427235328     
 Born           1   4.7150399287150459E-002
 Born           2   1.8653788408057288E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0832883358189997     
 Born           1   4.5860549187558254E-002
 Born           2   1.6903573221533599E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4100406081283374     
 Born           1   4.5860549187628899E-002
 Born           2   1.6903573221268087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.171467297779099     
 Born           1   4.5860549187558330E-002
 Born           2   1.6903573221505226E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0881789752866586     
 Born           1   4.7150399287161686E-002
 Born           2   1.8653788408389566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8242660436910807     
 Born           1   4.5860549187620087E-002
 Born           2   1.6903573221325918E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.171467297777479     
 Born           1   4.5860549187629079E-002
 Born           2   1.6903573221488882E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8193812377087077     
 Born           1   4.7150399287160277E-002
 Born           2   1.8653788408829657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0832883358191729     
 Born           1   4.5860549187572354E-002
 Born           2   1.6903573220851897E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.171467297780033     
 Born           1   4.5860549187629766E-002
 Born           2   1.6903573220475253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4100406081269545     
 Born           1   4.5860549187568538E-002
 Born           2   1.6903573221253957E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0881789752868576     
 Born           1   4.7150399287161623E-002
 Born           2   1.8653788408181206E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   517.05210002016918     
 Born           1   1.1448169057811321E-002
 Born           2   1.9153932573399944E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.52162427235328     
 Born           1   4.7150399287150459E-002
 Born           2   1.8653788408057288E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0832883358189997     
 Born           1   4.5860549187558254E-002
 Born           2   1.6903573221533599E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4100406081283374     
 Born           1   4.5860549187628899E-002
 Born           2   1.6903573221268087E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.171467297779099     
 Born           1   4.5860549187558330E-002
 Born           2   1.6903573221505226E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0881789752866586     
 Born           1   4.7150399287161686E-002
 Born           2   1.8653788408389566E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8242660436910807     
 Born           1   4.5860549187620087E-002
 Born           2   1.6903573221325918E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.171467297777479     
 Born           1   4.5860549187629079E-002
 Born           2   1.6903573221488882E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8193812377087077     
 Born           1   4.7150399287160277E-002
 Born           2   1.8653788408829657E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0832883358191729     
 Born           1   4.5860549187572354E-002
 Born           2   1.6903573220851897E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.171467297780033     
 Born           1   4.5860549187629766E-002
 Born           2   1.6903573220475253E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4100406081269545     
 Born           1   4.5860549187568538E-002
 Born           2   1.6903573221253957E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0881789752868576     
 Born           1   4.7150399287161623E-002
 Born           2   1.8653788408181206E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   408.49272948093841     
 Born           1   1.0169071855841623E-002
 Born           2   1.6144883748826533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.50222434772411     
 Born           1   4.7966371687055205E-002
 Born           2   1.9375828283222456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1677423349309031     
 Born           1   4.6607426102300377E-002
 Born           2   1.7537467078667323E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4840142932961609     
 Born           1   4.6607426102346736E-002
 Born           2   1.7537467080179747E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.340533621674970     
 Born           1   4.6607426102290669E-002
 Born           2   1.7537467079193917E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1727913028032040     
 Born           1   4.7966371687047420E-002
 Born           2   1.9375828283664759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9724115309230346     
 Born           1   4.6607426102337784E-002
 Born           2   1.7537467080085064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.340533621673325     
 Born           1   4.6607426102357088E-002
 Born           2   1.7537467080285191E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9673273556230626     
 Born           1   4.7966371687052957E-002
 Born           2   1.9375828284178633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1677423349310887     
 Born           1   4.6607426102302799E-002
 Born           2   1.7537467078678539E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.340533621675943     
 Born           1   4.6607426102351135E-002
 Born           2   1.7537467079676569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4840142932947176     
 Born           1   4.6607426102290746E-002
 Born           2   1.7537467078890785E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1727913028034056     
 Born           1   4.7966371687050813E-002
 Born           2   1.9375828284571135E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   482.96939439853497     
 Born           1   1.0169071855841623E-002
 Born           2   1.6144883748826533E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.50222434772411     
 Born           1   4.7966371687055205E-002
 Born           2   1.9375828283222456E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1677423349309031     
 Born           1   4.6607426102300377E-002
 Born           2   1.7537467078667323E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4840142932961609     
 Born           1   4.6607426102346736E-002
 Born           2   1.7537467080179747E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.340533621674970     
 Born           1   4.6607426102290669E-002
 Born           2   1.7537467079193917E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1727913028032040     
 Born           1   4.7966371687047420E-002
 Born           2   1.9375828283664759E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9724115309230346     
 Born           1   4.6607426102337784E-002
 Born           2   1.7537467080085064E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.340533621673325     
 Born           1   4.6607426102357088E-002
 Born           2   1.7537467080285191E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9673273556230626     
 Born           1   4.7966371687052957E-002
 Born           2   1.9375828284178633E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1677423349310887     
 Born           1   4.6607426102302799E-002
 Born           2   1.7537467078678539E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.340533621675943     
 Born           1   4.6607426102351135E-002
 Born           2   1.7537467079676569E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4840142932947176     
 Born           1   4.6607426102290746E-002
 Born           2   1.7537467078890785E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1727913028034056     
 Born           1   4.7966371687050813E-002
 Born           2   1.9375828284571135E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   406.31899599421672     
 Born           1   9.2927912676010766E-003
 Born           2   1.3826559102032047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.45501207817455     
 Born           1   4.8441004623051433E-002
 Born           2   1.9980076179216850E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2153227799363258     
 Born           1   4.7020719230903840E-002
 Born           2   1.8063619134799924E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5260140038457930     
 Born           1   4.7020719230966401E-002
 Born           2   1.8063619135872674E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.435820025635250     
 Born           1   4.7020719230897047E-002
 Born           2   1.8063619134913277E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2204972648627344     
 Born           1   4.8441004623078612E-002
 Born           2   1.9980076178442756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0565826103811169     
 Born           1   4.7020719230969843E-002
 Born           2   1.8063619135595961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.435820025633580     
 Born           1   4.7020719230958338E-002
 Born           2   1.8063619136314803E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0513305347261923     
 Born           1   4.8441004623074747E-002
 Born           2   1.9980076178880075E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2153227799365069     
 Born           1   4.7020719230903327E-002
 Born           2   1.8063619134010275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.435820025636252     
 Born           1   4.7020719230969218E-002
 Born           2   1.8063619136130028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5260140038442964     
 Born           1   4.7020719230894903E-002
 Born           2   1.8063619135325678E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2204972648629413     
 Born           1   4.8441004623075164E-002
 Born           2   1.9980076178212081E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.12782630267009     
 Born           1   9.2927912676010766E-003
 Born           2   1.3826559102032047E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.45501207817455     
 Born           1   4.8441004623051433E-002
 Born           2   1.9980076179216850E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2153227799363258     
 Born           1   4.7020719230903840E-002
 Born           2   1.8063619134799924E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5260140038457930     
 Born           1   4.7020719230966401E-002
 Born           2   1.8063619135872674E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.435820025635250     
 Born           1   4.7020719230897047E-002
 Born           2   1.8063619134913277E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2204972648627344     
 Born           1   4.8441004623078612E-002
 Born           2   1.9980076178442756E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0565826103811169     
 Born           1   4.7020719230969843E-002
 Born           2   1.8063619135595961E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.435820025633580     
 Born           1   4.7020719230958338E-002
 Born           2   1.8063619136314803E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0513305347261923     
 Born           1   4.8441004623074747E-002
 Born           2   1.9980076178880075E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2153227799365069     
 Born           1   4.7020719230903327E-002
 Born           2   1.8063619134010275E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.435820025636252     
 Born           1   4.7020719230969218E-002
 Born           2   1.8063619136130028E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5260140038442964     
 Born           1   4.7020719230894903E-002
 Born           2   1.8063619135325678E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2204972648629413     
 Born           1   4.8441004623075164E-002
 Born           2   1.9980076178212081E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   402.39671487064578     
 Born           1   8.7243477665245057E-003
 Born           2   1.2111689721221564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.07346524729428     
 Born           1   4.8431841061251306E-002
 Born           2   2.0391654121967208E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2108177722323799     
 Born           1   4.6964093530760399E-002
 Born           2   1.8415123842463021E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5228099175311050     
 Born           1   4.6964093530837372E-002
 Born           2   1.8415123841495140E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.426884433998211     
 Born           1   4.6964093530749741E-002
 Born           2   1.8415123842730743E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2160666842996433     
 Born           1   4.8431841061245054E-002
 Born           2   2.0391654122423731E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0503009938758225     
 Born           1   4.6964093530836720E-002
 Born           2   1.8415123841718028E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.426884433996550     
 Born           1   4.6964093530838705E-002
 Born           2   1.8415123841247519E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0449326997986557     
 Born           1   4.8431841061237942E-002
 Born           2   2.0391654122446683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2108177722325513     
 Born           1   4.6964093530753828E-002
 Born           2   1.8415123842851878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.426884433999223     
 Born           1   4.6964093530831301E-002
 Born           2   1.8415123841618143E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5228099175295675     
 Born           1   4.6964093530755167E-002
 Born           2   1.8415123842683797E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2160666842998520     
 Born           1   4.8431841061258848E-002
 Born           2   2.0391654121733991E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   446.16398405476320     
 Born           1   8.7243477665245057E-003
 Born           2   1.2111689721221564E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.07346524729428     
 Born           1   4.8431841061251306E-002
 Born           2   2.0391654121967208E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2108177722323799     
 Born           1   4.6964093530760399E-002
 Born           2   1.8415123842463021E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5228099175311050     
 Born           1   4.6964093530837372E-002
 Born           2   1.8415123841495140E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.426884433998211     
 Born           1   4.6964093530749741E-002
 Born           2   1.8415123842730743E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2160666842996433     
 Born           1   4.8431841061245054E-002
 Born           2   2.0391654122423731E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0503009938758225     
 Born           1   4.6964093530836720E-002
 Born           2   1.8415123841718028E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.426884433996550     
 Born           1   4.6964093530838705E-002
 Born           2   1.8415123841247519E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0449326997986557     
 Born           1   4.8431841061237942E-002
 Born           2   2.0391654122446683E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2108177722325513     
 Born           1   4.6964093530753828E-002
 Born           2   1.8415123842851878E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.426884433999223     
 Born           1   4.6964093530831301E-002
 Born           2   1.8415123841618143E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5228099175295675     
 Born           1   4.6964093530755167E-002
 Born           2   1.8415123842683797E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2160666842998520     
 Born           1   4.8431841061258848E-002
 Born           2   2.0391654121733991E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   396.10215419267223     
 Born           1   8.3709408982862825E-003
 Born           2   1.0888088365141296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.03316221993492     
 Born           1   4.7864783462098708E-002
 Born           2   2.0558493070754185E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1464233232329661     
 Born           1   4.6368128486764908E-002
 Born           2   1.8545972656748295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4675934610683044     
 Born           1   4.6368128486850742E-002
 Born           2   1.8545972657062684E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.298106986490739     
 Born           1   4.6368128486768315E-002
 Born           2   1.8545972656680630E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1516836892608069     
 Born           1   4.7864783462117269E-002
 Born           2   2.0558493070522819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9399359281763680     
 Born           1   4.6368128486853614E-002
 Born           2   1.8545972657040523E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.298106986489104     
 Born           1   4.6368128486850277E-002
 Born           2   1.8545972656983697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9345172803198096     
 Born           1   4.7864783462112315E-002
 Born           2   2.0558493071639008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1464233232331376     
 Born           1   4.6368128486767878E-002
 Born           2   1.8545972656579485E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.298106986491758     
 Born           1   4.6368128486847647E-002
 Born           2   1.8545972657115528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4675934610667634     
 Born           1   4.6368128486772839E-002
 Born           2   1.8545972656519149E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1516836892610041     
 Born           1   4.7864783462119295E-002
 Born           2   2.0558493071504415E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   435.96076413759044     
 Born           1   8.3709408982862825E-003
 Born           2   1.0888088365141296E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.03316221993492     
 Born           1   4.7864783462098708E-002
 Born           2   2.0558493070754185E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1464233232329661     
 Born           1   4.6368128486764908E-002
 Born           2   1.8545972656748295E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4675934610683044     
 Born           1   4.6368128486850742E-002
 Born           2   1.8545972657062684E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.298106986490739     
 Born           1   4.6368128486768315E-002
 Born           2   1.8545972656680630E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1516836892608069     
 Born           1   4.7864783462117269E-002
 Born           2   2.0558493070522819E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9399359281763680     
 Born           1   4.6368128486853614E-002
 Born           2   1.8545972657040523E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.298106986489104     
 Born           1   4.6368128486850277E-002
 Born           2   1.8545972656983697E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9345172803198096     
 Born           1   4.7864783462112315E-002
 Born           2   2.0558493071639008E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1464233232331376     
 Born           1   4.6368128486767878E-002
 Born           2   1.8545972656579485E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.298106986491758     
 Born           1   4.6368128486847647E-002
 Born           2   1.8545972657115528E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4675934610667634     
 Born           1   4.6368128486772839E-002
 Born           2   1.8545972656519149E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1516836892610041     
 Born           1   4.7864783462119295E-002
 Born           2   2.0558493071504415E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   387.00674163116901     
 Born           1   8.1582728609293741E-003
 Born           2   1.0043119912158047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   364.49128612550220     
 Born           1   4.6777167822879245E-002
 Born           2   2.0474029051917639E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0263373398458882     
 Born           1   4.5271539067254687E-002
 Born           2   1.8451332925816733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3639727816207570     
 Born           1   4.5271539067320822E-002
 Born           2   1.8451332926273470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.057883543859932     
 Born           1   4.5271539067249018E-002
 Born           2   1.8451332925471407E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0315462333934926     
 Born           1   4.6777167822871252E-002
 Born           2   2.0474029052671471E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7327007621649315     
 Born           1   4.5271539067319101E-002
 Born           2   1.8451332926198931E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.057883543858349     
 Born           1   4.5271539067320773E-002
 Born           2   1.8451332926807651E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7272996587843075     
 Born           1   4.6777167822884665E-002
 Born           2   2.0474029052329750E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0263373398460534     
 Born           1   4.5271539067242489E-002
 Born           2   1.8451332925570077E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.057883543860939     
 Born           1   4.5271539067323112E-002
 Born           2   1.8451332926021089E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3639727816192275     
 Born           1   4.5271539067245382E-002
 Born           2   1.8451332925429332E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0315462333936827     
 Born           1   4.6777167822871592E-002
 Born           2   2.0474029052753274E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   428.75573544757236     
 Born           1   8.1582728609293741E-003
 Born           2   1.0043119912158047E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.49128612550220     
 Born           1   4.6777167822879245E-002
 Born           2   2.0474029051917639E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.0263373398458882     
 Born           1   4.5271539067254687E-002
 Born           2   1.8451332925816733E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3639727816207570     
 Born           1   4.5271539067320822E-002
 Born           2   1.8451332926273470E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.057883543859932     
 Born           1   4.5271539067249018E-002
 Born           2   1.8451332925471407E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.0315462333934926     
 Born           1   4.6777167822871252E-002
 Born           2   2.0474029052671471E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.7327007621649315     
 Born           1   4.5271539067319101E-002
 Born           2   1.8451332926198931E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.057883543858349     
 Born           1   4.5271539067320773E-002
 Born           2   1.8451332926807651E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.7272996587843075     
 Born           1   4.6777167822884665E-002
 Born           2   2.0474029052329750E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.0263373398460534     
 Born           1   4.5271539067242489E-002
 Born           2   1.8451332925570077E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.057883543860939     
 Born           1   4.5271539067323112E-002
 Born           2   1.8451332926021089E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3639727816192275     
 Born           1   4.5271539067245382E-002
 Born           2   1.8451332925429332E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.0315462333936827     
 Born           1   4.6777167822871592E-002
 Born           2   2.0474029052753274E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   375.31042440896800     
 Born           1   8.0335361611929210E-003
 Born           2   9.4765300600913551E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.23455542345607     
 Born           1   4.5316993995772388E-002
 Born           2   2.0182746649584463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8666238051123480     
 Born           1   4.3819760571231610E-002
 Born           2   1.8172270323390543E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2258644596824952     
 Born           1   4.3819760571309485E-002
 Born           2   1.8172270323486316E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7383550362147453     
 Born           1   4.3819760571225712E-002
 Born           2   1.8172270324403103E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8717312635918715     
 Born           1   4.5316993995770785E-002
 Born           2   2.0182746649787350E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4564380201233735     
 Born           1   4.3819760571307521E-002
 Born           2   1.8172270323439272E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7383550362132034     
 Born           1   4.3819760571307168E-002
 Born           2   1.8172270323308363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4511106818472363     
 Born           1   4.5316993995772374E-002
 Born           2   2.0182746649685483E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8666238051125124     
 Born           1   4.3819760571227821E-002
 Born           2   1.8172270324509727E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7383550362157383     
 Born           1   4.3819760571310977E-002
 Born           2   1.8172270324130606E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2258644596809818     
 Born           1   4.3819760571228682E-002
 Born           2   1.8172270323903942E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8717312635920598     
 Born           1   4.5316993995769363E-002
 Born           2   2.0182746649971295E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   423.47484003185542     
 Born           1   8.0335361611929210E-003
 Born           2   9.4765300600913551E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.23455542345607     
 Born           1   4.5316993995772388E-002
 Born           2   2.0182746649584463E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8666238051123480     
 Born           1   4.3819760571231610E-002
 Born           2   1.8172270323390543E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2258644596824952     
 Born           1   4.3819760571309485E-002
 Born           2   1.8172270323486316E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7383550362147453     
 Born           1   4.3819760571225712E-002
 Born           2   1.8172270324403103E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8717312635918715     
 Born           1   4.5316993995770785E-002
 Born           2   2.0182746649787350E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4564380201233735     
 Born           1   4.3819760571307521E-002
 Born           2   1.8172270323439272E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7383550362132034     
 Born           1   4.3819760571307168E-002
 Born           2   1.8172270323308363E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4511106818472363     
 Born           1   4.5316993995772374E-002
 Born           2   2.0182746649685483E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8666238051125124     
 Born           1   4.3819760571227821E-002
 Born           2   1.8172270324509727E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7383550362157383     
 Born           1   4.3819760571310977E-002
 Born           2   1.8172270324130606E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2258644596809818     
 Born           1   4.3819760571228682E-002
 Born           2   1.8172270323903942E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8717312635920598     
 Born           1   4.5316993995769363E-002
 Born           2   2.0182746649971295E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   361.91071363025139     
 Born           1   7.9619529505507245E-003
 Born           2   9.1065263591015825E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.46229488492440     
 Born           1   4.3696112548091928E-002
 Born           2   1.9764276343739895E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6901421753433219     
 Born           1   4.2219148284737766E-002
 Born           2   1.7781199243430517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0730979894462029     
 Born           1   4.2219148284813067E-002
 Born           2   1.7781199242812462E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3852618416435529     
 Born           1   4.2219148284749729E-002
 Born           2   1.7781199242585774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6951197015079122     
 Born           1   4.3696112548089715E-002
 Born           2   1.9764276343168900E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1508248422599934     
 Born           1   4.2219148284816738E-002
 Born           2   1.7781199242449073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3852618416421016     
 Born           1   4.2219148284820748E-002
 Born           2   1.7781199242460733E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1456062866860961     
 Born           1   4.3696112548090089E-002
 Born           2   1.9764276343817386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6901421753434871     
 Born           1   4.2219148284744698E-002
 Born           2   1.7781199243201739E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3852618416445441     
 Born           1   4.2219148284807162E-002
 Born           2   1.7781199243329597E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0730979894447357     
 Born           1   4.2219148284748140E-002
 Born           2   1.7781199243387477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6951197015081085     
 Born           1   4.3696112548091394E-002
 Born           2   1.9764276343749106E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   419.49814335830717     
 Born           1   7.9619529505507245E-003
 Born           2   9.1065263591015825E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.46229488492440     
 Born           1   4.3696112548091928E-002
 Born           2   1.9764276343739895E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6901421753433219     
 Born           1   4.2219148284737766E-002
 Born           2   1.7781199243430517E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0730979894462029     
 Born           1   4.2219148284813067E-002
 Born           2   1.7781199242812462E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.3852618416435529     
 Born           1   4.2219148284749729E-002
 Born           2   1.7781199242585774E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6951197015079122     
 Born           1   4.3696112548089715E-002
 Born           2   1.9764276343168900E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.1508248422599934     
 Born           1   4.2219148284816738E-002
 Born           2   1.7781199242449073E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.3852618416421016     
 Born           1   4.2219148284820748E-002
 Born           2   1.7781199242460733E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.1456062866860961     
 Born           1   4.3696112548090089E-002
 Born           2   1.9764276343817386E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6901421753434871     
 Born           1   4.2219148284744698E-002
 Born           2   1.7781199243201739E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.3852618416445441     
 Born           1   4.2219148284807162E-002
 Born           2   1.7781199243329597E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0730979894447357     
 Born           1   4.2219148284748140E-002
 Born           2   1.7781199243387477E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6951197015081085     
 Born           1   4.3696112548091394E-002
 Born           2   1.9764276343749106E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.11650981020540     
 Born           1   7.9217396082351902E-003
 Born           2   8.8710776370277833E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.42403567907326     
 Born           1   4.2128867369631375E-002
 Born           2   1.9307555159104816E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5199473682186548     
 Born           1   4.0677518321700856E-002
 Born           2   1.7358541438948152E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9256862901143466     
 Born           1   4.0677518321775859E-002
 Born           2   1.7358541438908216E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0447370592445928     
 Born           1   4.0677518321696748E-002
 Born           2   1.7358541439257228E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5247897284853238     
 Born           1   4.2128867369626087E-002
 Born           2   1.9307555158591352E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8559079356023878     
 Born           1   4.0677518321776324E-002
 Born           2   1.7358541438816330E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0447370592431877     
 Born           1   4.0677518321776261E-002
 Born           2   1.7358541439363507E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8508093457413519     
 Born           1   4.2128867369626122E-002
 Born           2   1.9307555158345384E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5199473682188120     
 Born           1   4.0677518321697519E-002
 Born           2   1.7358541439291774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0447370592455236     
 Born           1   4.0677518321784373E-002
 Born           2   1.7358541438733621E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9256862901129055     
 Born           1   4.0677518321695361E-002
 Born           2   1.7358541439358328E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5247897284854952     
 Born           1   4.2128867369632582E-002
 Born           2   1.9307555158277757E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   416.48696256024272     
 Born           1   7.9217396082351902E-003
 Born           2   8.8710776370277833E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.42403567907326     
 Born           1   4.2128867369631375E-002
 Born           2   1.9307555159104816E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5199473682186548     
 Born           1   4.0677518321700856E-002
 Born           2   1.7358541438948152E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9256862901143466     
 Born           1   4.0677518321775859E-002
 Born           2   1.7358541438908216E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0447370592445928     
 Born           1   4.0677518321696748E-002
 Born           2   1.7358541439257228E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5247897284853238     
 Born           1   4.2128867369626087E-002
 Born           2   1.9307555158591352E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.8559079356023878     
 Born           1   4.0677518321776324E-002
 Born           2   1.7358541438816330E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0447370592431877     
 Born           1   4.0677518321776261E-002
 Born           2   1.7358541439363507E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.8508093457413519     
 Born           1   4.2128867369626122E-002
 Born           2   1.9307555158345384E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5199473682188120     
 Born           1   4.0677518321697519E-002
 Born           2   1.7358541439291774E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0447370592455236     
 Born           1   4.0677518321784373E-002
 Born           2   1.7358541438733621E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9256862901129055     
 Born           1   4.0677518321695361E-002
 Born           2   1.7358541439358328E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5247897284854952     
 Born           1   4.2128867369632582E-002
 Born           2   1.9307555158277757E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.24412325199324     
 Born           1   7.8997339862630096E-003
 Born           2   8.7260461285000328E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   321.14915000367660     
 Born           1   4.0789529031705914E-002
 Born           2   1.8890124026144493E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3747366792511642     
 Born           1   3.9363218269695119E-002
 Born           2   1.6974158250128470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7998685213921899     
 Born           1   3.9363218269757777E-002
 Born           2   1.6974158250458059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7541951777474356     
 Born           1   3.9363218269690733E-002
 Born           2   1.6974158250135152E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3794585377018649     
 Born           1   4.0789529031702826E-002
 Born           2   1.8890124026406117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6041841760615538     
 Born           1   3.9363218269759907E-002
 Born           2   1.6974158250618670E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7541951777460909     
 Born           1   3.9363218269767096E-002
 Born           2   1.6974158250181802E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5991958414930831     
 Born           1   4.0789529031699287E-002
 Born           2   1.8890124026827232E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3747366792513125     
 Born           1   3.9363218269695299E-002
 Born           2   1.6974158249448139E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7541951777483558     
 Born           1   3.9363218269766603E-002
 Born           2   1.6974158250385730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7998685213907963     
 Born           1   3.9363218269693315E-002
 Born           2   1.6974158250268048E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3794585377020327     
 Born           1   4.0789529031703978E-002
 Born           2   1.8890124026732809E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   414.26818094167976     
 Born           1   7.8997339862630096E-003
 Born           2   8.7260461285000328E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   321.14915000367660     
 Born           1   4.0789529031705914E-002
 Born           2   1.8890124026144493E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.3747366792511642     
 Born           1   3.9363218269695119E-002
 Born           2   1.6974158250128470E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.7998685213921899     
 Born           1   3.9363218269757777E-002
 Born           2   1.6974158250458059E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.7541951777474356     
 Born           1   3.9363218269690733E-002
 Born           2   1.6974158250135152E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.3794585377018649     
 Born           1   4.0789529031702826E-002
 Born           2   1.8890124026406117E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.6041841760615538     
 Born           1   3.9363218269759907E-002
 Born           2   1.6974158250618670E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.7541951777460909     
 Born           1   3.9363218269767096E-002
 Born           2   1.6974158250181802E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.5991958414930831     
 Born           1   4.0789529031699287E-002
 Born           2   1.8890124026827232E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.3747366792513125     
 Born           1   3.9363218269695299E-002
 Born           2   1.6974158249448139E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.7541951777483558     
 Born           1   3.9363218269766603E-002
 Born           2   1.6974158250385730E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.7998685213907963     
 Born           1   3.9363218269693315E-002
 Born           2   1.6974158250268048E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.3794585377020327     
 Born           1   4.0789529031703978E-002
 Born           2   1.8890124026732809E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.33605482528617     
 Born           1   7.8882500970298489E-003
 Born           2   8.6419220547288244E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   314.35085867293571     
 Born           1   3.9798426359046096E-002
 Born           2   1.8568882147998840E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2673891938088691     
 Born           1   3.8392084482032865E-002
 Born           2   1.6679162072407794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7068364006419174     
 Born           1   3.8392084482111004E-002
 Born           2   1.6679162071464010E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5394087493596729     
 Born           1   3.8392084482033746E-002
 Born           2   1.6679162071784700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2720195959765803     
 Born           1   3.9798426359049760E-002
 Born           2   1.8568882148033833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4180508536295315     
 Born           1   3.8392084482114675E-002
 Born           2   1.6679162071501648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5394087493583761     
 Born           1   3.8392084482113335E-002
 Born           2   1.6679162071030920E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4131476471401312     
 Born           1   3.9798426359048435E-002
 Born           2   1.8568882147658363E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2673891938090271     
 Born           1   3.8392084482032122E-002
 Born           2   1.6679162072213172E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5394087493605824     
 Born           1   3.8392084482112225E-002
 Born           2   1.6679162071986381E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7068364006405483     
 Born           1   3.8392084482032164E-002
 Born           2   1.6679162071985476E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2720195959767553     
 Born           1   3.9798426359051259E-002
 Born           2   1.8568882147523269E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   412.76047774666603     
 Born           1   7.8882500970298489E-003
 Born           2   8.6419220547288244E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.35085867293571     
 Born           1   3.9798426359046096E-002
 Born           2   1.8568882147998840E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2673891938088691     
 Born           1   3.8392084482032865E-002
 Born           2   1.6679162072407794E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.7068364006419174     
 Born           1   3.8392084482111004E-002
 Born           2   1.6679162071464010E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.5394087493596729     
 Born           1   3.8392084482033746E-002
 Born           2   1.6679162071784700E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2720195959765803     
 Born           1   3.9798426359049760E-002
 Born           2   1.8568882148033833E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.4180508536295315     
 Born           1   3.8392084482114675E-002
 Born           2   1.6679162071501648E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.5394087493583761     
 Born           1   3.8392084482113335E-002
 Born           2   1.6679162071030920E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.4131476471401312     
 Born           1   3.9798426359048435E-002
 Born           2   1.8568882147658363E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2673891938090271     
 Born           1   3.8392084482032122E-002
 Born           2   1.6679162072213172E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.5394087493605824     
 Born           1   3.8392084482112225E-002
 Born           2   1.6679162071986381E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.7068364006405483     
 Born           1   3.8392084482032164E-002
 Born           2   1.6679162071985476E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2720195959767553     
 Born           1   3.9798426359051259E-002
 Born           2   1.8568882147523269E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   316.07412880324330     
 Born           1   7.8830384030475556E-003
 Born           2   8.6005524229347066E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   310.45267045938795     
 Born           1   3.9227225969713064E-002
 Born           2   1.8379692845249562E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2055573104404056     
 Born           1   3.7832867585383748E-002
 Born           2   1.6505685549868016E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6532432377229447     
 Born           1   3.7832867585456148E-002
 Born           2   1.6505685551180136E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4156915195109256     
 Born           1   3.7832867585382547E-002
 Born           2   1.6505685549988265E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2101342501785552     
 Born           1   3.9227225969698062E-002
 Born           2   1.8379692845794560E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3108234644043133     
 Born           1   3.7832867585451693E-002
 Born           2   1.6505685551353595E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4156915195096538     
 Born           1   3.7832867585455940E-002
 Born           2   1.6505685551062416E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3059704862795751     
 Born           1   3.9227225969699693E-002
 Born           2   1.8379692846273756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2055573104405504     
 Born           1   3.7832867585385108E-002
 Born           2   1.6505685550032275E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4156915195118103     
 Born           1   3.7832867585449168E-002
 Born           2   1.6505685551619580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6532432377215893     
 Born           1   3.7832867585384948E-002
 Born           2   1.6505685549841249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2101342501787258     
 Born           1   3.9227225969699665E-002
 Born           2   1.8379692845797526E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.92939116431023     
 Born           1   7.8830384030475556E-003
 Born           2   8.6005524229347066E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.45267045938795     
 Born           1   3.9227225969713064E-002
 Born           2   1.8379692845249562E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.2055573104404056     
 Born           1   3.7832867585383748E-002
 Born           2   1.6505685549868016E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6532432377229447     
 Born           1   3.7832867585456148E-002
 Born           2   1.6505685551180136E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.4156915195109256     
 Born           1   3.7832867585382547E-002
 Born           2   1.6505685549988265E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.2101342501785552     
 Born           1   3.9227225969698062E-002
 Born           2   1.8379692845794560E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.3108234644043133     
 Born           1   3.7832867585451693E-002
 Born           2   1.6505685551353595E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.4156915195096538     
 Born           1   3.7832867585455940E-002
 Born           2   1.6505685551062416E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.3059704862795751     
 Born           1   3.9227225969699693E-002
 Born           2   1.8379692846273756E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.2055573104405504     
 Born           1   3.7832867585385108E-002
 Born           2   1.6505685550032275E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.4156915195118103     
 Born           1   3.7832867585449168E-002
 Born           2   1.6505685551619580E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6532432377215893     
 Born           1   3.7832867585384948E-002
 Born           2   1.6505685549841249E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.2101342501787258     
 Born           1   3.9227225969699665E-002
 Born           2   1.8379692845797526E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.40901096788809     
 Born           1   7.8699484984879105E-003
 Born           2   8.4779573939682492E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   295.37164761631698     
 Born           1   3.7001746950700902E-002
 Born           2   1.7618864305097117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9648610175498358     
 Born           1   3.5656881606127448E-002
 Born           2   1.5809509011157754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4445775859443160     
 Born           1   3.5656881606196386E-002
 Born           2   1.5809509011158778E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9340861832408027     
 Born           1   3.5656881606122591E-002
 Born           2   1.5809509011229029E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9692252093578539     
 Born           1   3.7001746950692742E-002
 Born           2   1.7618864306146346E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8933247997610456     
 Born           1   3.5656881606197476E-002
 Born           2   1.5809509011307572E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9340861832396072     
 Born           1   3.5656881606196844E-002
 Born           2   1.5809509011118855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8886744054776443     
 Born           1   3.7001746950690154E-002
 Born           2   1.7618864306249066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9648610175499877     
 Born           1   3.5656881606133152E-002
 Born           2   1.5809509011199067E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9340861832416687     
 Born           1   3.5656881606200681E-002
 Born           2   1.5809509010608055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4445775859430050     
 Born           1   3.5656881606129585E-002
 Born           2   1.5809509010969203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9692252093580263     
 Born           1   3.7001746950690022E-002
 Born           2   1.7618864305903232E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.87015569002909     
 Born           1   7.8699484984879105E-003
 Born           2   8.4779573939682492E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.37164761631698     
 Born           1   3.7001746950700902E-002
 Born           2   1.7618864305097117E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.9648610175498358     
 Born           1   3.5656881606127448E-002
 Born           2   1.5809509011157754E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.4445775859443160     
 Born           1   3.5656881606196386E-002
 Born           2   1.5809509011158778E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   7.9340861832408027     
 Born           1   3.5656881606122591E-002
 Born           2   1.5809509011229029E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.9692252093578539     
 Born           1   3.7001746950692742E-002
 Born           2   1.7618864306146346E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   6.8933247997610456     
 Born           1   3.5656881606197476E-002
 Born           2   1.5809509011307572E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   7.9340861832396072     
 Born           1   3.5656881606196844E-002
 Born           2   1.5809509011118855E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   6.8886744054776443     
 Born           1   3.7001746950690154E-002
 Born           2   1.7618864306249066E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.9648610175499877     
 Born           1   3.5656881606133152E-002
 Born           2   1.5809509011199067E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   7.9340861832416687     
 Born           1   3.5656881606200681E-002
 Born           2   1.5809509010608055E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.4445775859430050     
 Born           1   3.5656881606129585E-002
 Born           2   1.5809509010969203E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.9692252093580263     
 Born           1   3.7001746950690022E-002
 Born           2   1.7618864305903232E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   310.50029901577165     
 Born           1   7.8697598575363185E-003
 Born           2   8.3396843160641562E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   245.49299542533819     
 Born           1   2.9532996733492741E-002
 Born           2   1.4866864266761199E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1588779089285892     
 Born           1   2.8378401156763575E-002
 Born           2   1.3303104891766707E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7455013601687104     
 Born           1   2.8378401156826907E-002
 Born           2   1.3303104891629873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3213675951179722     
 Born           1   2.8378401156764519E-002
 Born           2   1.3303104891696551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1624897383560162     
 Born           1   2.9532996733493681E-002
 Born           2   1.4866864266543448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4945472176699175     
 Born           1   2.8378401156826317E-002
 Born           2   1.3303104891864497E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3213675951170192     
 Born           1   2.8378401156828117E-002
 Born           2   1.3303104891478450E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4906360177061648     
 Born           1   2.9532996733497387E-002
 Born           2   1.4866864266183195E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1588779089286882     
 Born           1   2.8378401156766070E-002
 Born           2   1.3303104891450928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3213675951186827     
 Born           1   2.8378401156828329E-002
 Born           2   1.3303104891615249E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7455013601676157     
 Born           1   2.8378401156765022E-002
 Born           2   1.3303104891858913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1624897383561503     
 Born           1   2.9532996733495062E-002
 Born           2   1.4866864266550791E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   399.19659067111365     
 Born           1   7.8697598575363185E-003
 Born           2   8.3396843160641562E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   245.49299542533819     
 Born           1   2.9532996733492741E-002
 Born           2   1.4866864266761199E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1588779089285892     
 Born           1   2.8378401156763575E-002
 Born           2   1.3303104891766707E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7455013601687104     
 Born           1   2.8378401156826907E-002
 Born           2   1.3303104891629873E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3213675951179722     
 Born           1   2.8378401156764519E-002
 Born           2   1.3303104891696551E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1624897383560162     
 Born           1   2.9532996733493681E-002
 Born           2   1.4866864266543448E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4945472176699175     
 Born           1   2.8378401156826317E-002
 Born           2   1.3303104891864497E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3213675951170192     
 Born           1   2.8378401156828117E-002
 Born           2   1.3303104891478450E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4906360177061648     
 Born           1   2.9532996733497387E-002
 Born           2   1.4866864266183195E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1588779089286882     
 Born           1   2.8378401156766070E-002
 Born           2   1.3303104891450928E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3213675951186827     
 Born           1   2.8378401156828329E-002
 Born           2   1.3303104891615249E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7455013601676157     
 Born           1   2.8378401156765022E-002
 Born           2   1.3303104891858913E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1624897383561503     
 Born           1   2.9532996733495062E-002
 Born           2   1.4866864266550791E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   253.86724445014738     
 Born           1   7.8891845116916288E-003
 Born           2   8.4151944003336805E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   201.24394730215582     
 Born           1   2.2837111874359772E-002
 Born           2   1.2212036761433511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380994889802556     
 Born           1   2.1877963756579841E-002
 Born           2   1.0895154485382983E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1199729977647057     
 Born           1   2.1877963756630221E-002
 Born           2   1.0895154485547613E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8790967891866668     
 Born           1   2.1877963756579875E-002
 Born           2   1.0895154485468353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4409973621218857     
 Born           1   2.2837111874364595E-002
 Born           2   1.2212036761563702E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2428647197289919     
 Born           1   2.1877963756633229E-002
 Born           2   1.0895154485321634E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8790967891859029     
 Born           1   2.1877963756631341E-002
 Born           2   1.0895154485620404E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2396770678621225     
 Born           1   2.2837111874361202E-002
 Born           2   1.2212036762140912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4380994889803511     
 Born           1   2.1877963756579889E-002
 Born           2   1.0895154485252626E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8790967891872432     
 Born           1   2.1877963756633204E-002
 Born           2   1.0895154485214582E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1199729977637918     
 Born           1   2.1877963756579553E-002
 Born           2   1.0895154485282694E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4409973621219891     
 Born           1   2.2837111874363613E-002
 Born           2   1.2212036761609667E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   389.44226827545720     
 Born           1   7.8891845116916288E-003
 Born           2   8.4151944003336805E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   201.24394730215582     
 Born           1   2.2837111874359772E-002
 Born           2   1.2212036761433511E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4380994889802556     
 Born           1   2.1877963756579841E-002
 Born           2   1.0895154485382983E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1199729977647057     
 Born           1   2.1877963756630221E-002
 Born           2   1.0895154485547613E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8790967891866668     
 Born           1   2.1877963756579875E-002
 Born           2   1.0895154485468353E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4409973621218857     
 Born           1   2.2837111874364595E-002
 Born           2   1.2212036761563702E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2428647197289919     
 Born           1   2.1877963756633229E-002
 Born           2   1.0895154485321634E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8790967891859029     
 Born           1   2.1877963756631341E-002
 Born           2   1.0895154485620404E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2396770678621225     
 Born           1   2.2837111874361202E-002
 Born           2   1.2212036762140912E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4380994889803511     
 Born           1   2.1877963756579889E-002
 Born           2   1.0895154485252626E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8790967891872432     
 Born           1   2.1877963756633204E-002
 Born           2   1.0895154485214582E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1199729977637918     
 Born           1   2.1877963756579553E-002
 Born           2   1.0895154485282694E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4409973621219891     
 Born           1   2.2837111874363613E-002
 Born           2   1.2212036761609667E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   199.24395922129193     
 Born           1   7.8082641614819299E-003
 Born           2   8.2391576403936724E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   203.57399705814856     
 Born           1   2.1974103996169992E-002
 Born           2   1.2087090054952273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3433703235382319     
 Born           1   2.1007759476546397E-002
 Born           2   1.0772528450209356E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0381605557495766     
 Born           1   2.1007759476595805E-002
 Born           2   1.0772528450958824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6895979771894583     
 Born           1   2.1007759476547476E-002
 Born           2   1.0772528450600487E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3462277144223251     
 Born           1   2.1974103996166481E-002
 Born           2   1.2087090055794434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0792449602522822     
 Born           1   2.1007759476593963E-002
 Born           2   1.0772528450996153E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6895979771887086     
 Born           1   2.1007759476596482E-002
 Born           2   1.0772528450392254E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0760716135120365     
 Born           1   2.1974103996168108E-002
 Born           2   1.2087090055764518E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3433703235383141     
 Born           1   2.1007759476549804E-002
 Born           2   1.0772528450663155E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6895979771900320     
 Born           1   2.1007759476594473E-002
 Born           2   1.0772528450816661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0381605557486724     
 Born           1   2.1007759476549849E-002
 Born           2   1.0772528450193877E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3462277144224015     
 Born           1   2.1974103996168563E-002
 Born           2   1.2087090055808310E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   385.38343491820677     
 Born           1   7.8082641614819299E-003
 Born           2   8.2391576403936724E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   203.57399705814856     
 Born           1   2.1974103996169992E-002
 Born           2   1.2087090054952273E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3433703235382319     
 Born           1   2.1007759476546397E-002
 Born           2   1.0772528450209356E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0381605557495766     
 Born           1   2.1007759476595805E-002
 Born           2   1.0772528450958824E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6895979771894583     
 Born           1   2.1007759476547476E-002
 Born           2   1.0772528450600487E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3462277144223251     
 Born           1   2.1974103996166481E-002
 Born           2   1.2087090055794434E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0792449602522822     
 Born           1   2.1007759476593963E-002
 Born           2   1.0772528450996153E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6895979771887086     
 Born           1   2.1007759476596482E-002
 Born           2   1.0772528450392254E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0760716135120365     
 Born           1   2.1974103996168108E-002
 Born           2   1.2087090055764518E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3433703235383141     
 Born           1   2.1007759476549804E-002
 Born           2   1.0772528450663155E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6895979771900320     
 Born           1   2.1007759476594473E-002
 Born           2   1.0772528450816661E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0381605557486724     
 Born           1   2.1007759476549849E-002
 Born           2   1.0772528450193877E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3462277144224015     
 Born           1   2.1974103996168563E-002
 Born           2   1.2087090055808310E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   198.29910909224947     
 Born           1   7.6468248344876821E-003
 Born           2   7.8370364991759635E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   227.48354267987364     
 Born           1   2.3019570300092992E-002
 Born           2   1.2995305317697301E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4516249595791497     
 Born           1   2.1948238028931991E-002
 Born           2   1.1575027990719746E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1330358259157656     
 Born           1   2.1948238028992189E-002
 Born           2   1.1575027990823337E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9063371806665712     
 Born           1   2.1948238028932393E-002
 Born           2   1.1575027991000787E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4547122727499122     
 Born           1   2.3019570300091313E-002
 Born           2   1.2995305318216403E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2692901843308171     
 Born           1   2.1948238028992199E-002
 Born           2   1.1575027990921601E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9063371806658118     
 Born           1   2.1948238028997005E-002
 Born           2   1.1575027990579713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2658224138151262     
 Born           1   2.3019570300094546E-002
 Born           2   1.2995305318357238E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4516249595792425     
 Born           1   2.1948238028933521E-002
 Born           2   1.1575027990718541E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9063371806672107     
 Born           1   2.1948238028993462E-002
 Born           2   1.1575027990318987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1330358259147548     
 Born           1   2.1948238028930377E-002
 Born           2   1.1575027991084909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4547122727500090     
 Born           1   2.3019570300092360E-002
 Born           2   1.2995305318040659E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   382.01279417649761     
 Born           1   7.6468248344876821E-003
 Born           2   7.8370364991759635E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   227.48354267987364     
 Born           1   2.3019570300092992E-002
 Born           2   1.2995305317697301E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4516249595791497     
 Born           1   2.1948238028931991E-002
 Born           2   1.1575027990719746E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1330358259157656     
 Born           1   2.1948238028992189E-002
 Born           2   1.1575027990823337E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9063371806665712     
 Born           1   2.1948238028932393E-002
 Born           2   1.1575027991000787E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4547122727499122     
 Born           1   2.3019570300091313E-002
 Born           2   1.2995305318216403E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2692901843308171     
 Born           1   2.1948238028992199E-002
 Born           2   1.1575027990921601E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9063371806658118     
 Born           1   2.1948238028997005E-002
 Born           2   1.1575027990579713E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2658224138151262     
 Born           1   2.3019570300094546E-002
 Born           2   1.2995305318357238E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4516249595792425     
 Born           1   2.1948238028933521E-002
 Born           2   1.1575027990718541E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9063371806672107     
 Born           1   2.1948238028993462E-002
 Born           2   1.1575027990318987E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1330358259147548     
 Born           1   2.1948238028930377E-002
 Born           2   1.1575027991084909E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4547122727500090     
 Born           1   2.3019570300092360E-002
 Born           2   1.2995305318040659E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.86977761247985     
 Born           1   7.5002503093542826E-003
 Born           2   7.4612859690936669E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   253.01756854646530     
 Born           1   2.4159440758361839E-002
 Born           2   1.3958266394292889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5698426635149811     
 Born           1   2.2976926653211625E-002
 Born           2   1.2426422677659879E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2366007326689199     
 Born           1   2.2976926653277156E-002
 Born           2   1.2426422676517371E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1430180436162525     
 Born           1   2.2976926653210425E-002
 Born           2   1.2426422677727354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731754206541382     
 Born           1   2.4159440758356198E-002
 Born           2   1.3958266394743904E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4767323544076705     
 Born           1   2.2976926653279602E-002
 Born           2   1.2426422676769025E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1430180436154371     
 Born           1   2.2976926653278645E-002
 Born           2   1.2426422676203440E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4729516766979787     
 Born           1   2.4159440758361007E-002
 Born           2   1.3958266394151748E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5698426635150708     
 Born           1   2.2976926653212271E-002
 Born           2   1.2426422677100108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1430180436169488     
 Born           1   2.2976926653274703E-002
 Born           2   1.2426422676730441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2366007326678248     
 Born           1   2.2976926653212854E-002
 Born           2   1.2426422677394409E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731754206542456     
 Born           1   2.4159440758362856E-002
 Born           2   1.3958266394597897E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   379.05465236102202     
 Born           1   7.5002503093542826E-003
 Born           2   7.4612859690936669E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   253.01756854646530     
 Born           1   2.4159440758361839E-002
 Born           2   1.3958266394292889E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5698426635149811     
 Born           1   2.2976926653211625E-002
 Born           2   1.2426422677659879E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2366007326689199     
 Born           1   2.2976926653277156E-002
 Born           2   1.2426422676517371E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1430180436162525     
 Born           1   2.2976926653210425E-002
 Born           2   1.2426422677727354E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731754206541382     
 Born           1   2.4159440758356198E-002
 Born           2   1.3958266394743904E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4767323544076705     
 Born           1   2.2976926653279602E-002
 Born           2   1.2426422676769025E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1430180436154371     
 Born           1   2.2976926653278645E-002
 Born           2   1.2426422676203440E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4729516766979787     
 Born           1   2.4159440758361007E-002
 Born           2   1.3958266394151748E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5698426635150708     
 Born           1   2.2976926653212271E-002
 Born           2   1.2426422677100108E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1430180436169488     
 Born           1   2.2976926653274703E-002
 Born           2   1.2426422676730441E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2366007326678248     
 Born           1   2.2976926653212854E-002
 Born           2   1.2426422677394409E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731754206542456     
 Born           1   2.4159440758362856E-002
 Born           2   1.3958266394597897E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   249.13564646899857     
 Born           1   7.3738629135953427E-003
 Born           2   7.1282419653162934E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   279.11070983156537     
 Born           1   2.5336396531629092E-002
 Born           2   1.4928441614654525E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6920842768793567     
 Born           1   2.4286633918369230E-002
 Born           2   1.3284640406066310E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3436508931231388     
 Born           1   2.4286633918919803E-002
 Born           2   1.3284640406163267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3877497214415540     
 Born           1   2.4286633918373931E-002
 Born           2   1.3284640407445578E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6956654728092881     
 Born           1   2.5336396531634570E-002
 Born           2   1.4928441614284546E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6911466645938589     
 Born           1   2.4286633918920116E-002
 Born           2   1.3284640406011563E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3877497214407049     
 Born           1   2.4286633918920292E-002
 Born           2   1.3284640406544115E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6870506071665963     
 Born           1   2.5336396531638126E-002
 Born           2   1.4928441613978812E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6920842768794500     
 Born           1   2.4286633918370614E-002
 Born           2   1.3284640406423958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3877497214423116     
 Born           1   2.4286633918912174E-002
 Born           2   1.3284640407097082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3436508931219295     
 Born           1   2.4286633918375898E-002
 Born           2   1.3284640406981986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6956654728093841     
 Born           1   2.5336396531633491E-002
 Born           2   1.4928441614017954E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   376.85547934920072     
 Born           1   7.3738629135953427E-003
 Born           2   7.1282419653162934E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   279.11070983156537     
 Born           1   2.5336396531629092E-002
 Born           2   1.4928441614654525E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6920842768793567     
 Born           1   2.4286633918369230E-002
 Born           2   1.3284640406066310E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3436508931231388     
 Born           1   2.4286633918919803E-002
 Born           2   1.3284640406163267E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3877497214415540     
 Born           1   2.4286633918373931E-002
 Born           2   1.3284640407445578E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6956654728092881     
 Born           1   2.5336396531634570E-002
 Born           2   1.4928441614284546E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6911466645938589     
 Born           1   2.4286633918920116E-002
 Born           2   1.3284640406011563E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3877497214407049     
 Born           1   2.4286633918920292E-002
 Born           2   1.3284640406544115E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6870506071665963     
 Born           1   2.5336396531638126E-002
 Born           2   1.4928441613978812E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6920842768794500     
 Born           1   2.4286633918370614E-002
 Born           2   1.3284640406423958E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3877497214423116     
 Born           1   2.4286633918912174E-002
 Born           2   1.3284640407097082E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3436508931219295     
 Born           1   2.4286633918375898E-002
 Born           2   1.3284640406981986E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6956654728093841     
 Born           1   2.5336396531633491E-002
 Born           2   1.4928441614017954E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   276.03735697750875     
 Born           1   7.2728239483682358E-003
 Born           2   6.8557119329308104E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   303.91414537244520     
 Born           1   2.6447016870383037E-002
 Born           2   1.5825184853568745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8075859451515814     
 Born           1   2.5634626364132471E-002
 Born           2   1.4078233281409992E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4447655276552500     
 Born           1   2.5634626364717382E-002
 Born           2   1.4078233281691730E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6189833452507676     
 Born           1   2.5634626364133991E-002
 Born           2   1.4078233281610144E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8113974162832021     
 Born           1   2.6447016870378277E-002
 Born           2   1.5825184854476680E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8936650960384807     
 Born           1   2.5634626364717458E-002
 Born           2   1.4078233281999703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6189833452498696     
 Born           1   2.5634626364715033E-002
 Born           2   1.4078233281309040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8892778517454856     
 Born           1   2.6447016870388959E-002
 Born           2   1.5825184853811820E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8075859451516867     
 Born           1   2.5634626364132534E-002
 Born           2   1.4078233281136974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6189833452515305     
 Born           1   2.5634626364715925E-002
 Born           2   1.4078233281693983E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4447655276539511     
 Born           1   2.5634626364131025E-002
 Born           2   1.4078233282011584E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8113974162833015     
 Born           1   2.6447016870378225E-002
 Born           2   1.5825184853483163E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.99610922160542     
 Born           1   7.2728239483682358E-003
 Born           2   6.8557119329308104E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   303.91414537244520     
 Born           1   2.6447016870383037E-002
 Born           2   1.5825184853568745E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8075859451515814     
 Born           1   2.5634626364132471E-002
 Born           2   1.4078233281409992E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4447655276552500     
 Born           1   2.5634626364717382E-002
 Born           2   1.4078233281691730E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6189833452507676     
 Born           1   2.5634626364133991E-002
 Born           2   1.4078233281610144E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8113974162832021     
 Born           1   2.6447016870378277E-002
 Born           2   1.5825184854476680E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8936650960384807     
 Born           1   2.5634626364717458E-002
 Born           2   1.4078233281999703E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6189833452498696     
 Born           1   2.5634626364715033E-002
 Born           2   1.4078233281309040E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8892778517454856     
 Born           1   2.6447016870388959E-002
 Born           2   1.5825184853811820E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8075859451516867     
 Born           1   2.5634626364132534E-002
 Born           2   1.4078233281136974E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6189833452515305     
 Born           1   2.5634626364715925E-002
 Born           2   1.4078233281693983E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4447655276539511     
 Born           1   2.5634626364131025E-002
 Born           2   1.4078233282011584E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8113974162833015     
 Born           1   2.6447016870378225E-002
 Born           2   1.5825184853483163E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   301.72687394998974     
 Born           1   7.2016369021950946E-003
 Born           2   6.6610338524364911E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   324.79573758988073     
 Born           1   2.7342624631401358E-002
 Born           2   1.6536359537543263E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9008362191754289     
 Born           1   2.6708384730563119E-002
 Born           2   1.4707804507558511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5263776925025145     
 Born           1   2.6708384731168437E-002
 Born           2   1.4707804508049064E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056667485527216     
 Born           1   2.6708384730564923E-002
 Born           2   1.4707804507613648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9048305357108868     
 Born           1   2.7342624631397829E-002
 Born           2   1.6536359537623938E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0571177134941667     
 Born           1   2.6708384731169439E-002
 Born           2   1.4707804507983494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056667485518272     
 Born           1   2.6708384731174008E-002
 Born           2   1.4707804507867268E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0525000394739710     
 Born           1   2.7342624631402204E-002
 Born           2   1.6536359537630549E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9008362191755457     
 Born           1   2.6708384730561044E-002
 Born           2   1.4707804507340598E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056667485535378     
 Born           1   2.6708384731182817E-002
 Born           2   1.4707804508252512E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5263776925011658     
 Born           1   2.6708384730561113E-002
 Born           2   1.4707804507300921E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9048305357110302     
 Born           1   2.7342624631401368E-002
 Born           2   1.6536359537913569E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   373.74899919103422     
 Born           1   7.2016369021950946E-003
 Born           2   6.6610338524364911E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   324.79573758988073     
 Born           1   2.7342624631401358E-002
 Born           2   1.6536359537543263E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9008362191754289     
 Born           1   2.6708384730563119E-002
 Born           2   1.4707804507558511E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5263776925025145     
 Born           1   2.6708384731168437E-002
 Born           2   1.4707804508049064E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8056667485527216     
 Born           1   2.6708384730564923E-002
 Born           2   1.4707804507613648E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9048305357108868     
 Born           1   2.7342624631397829E-002
 Born           2   1.6536359537623938E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0571177134941667     
 Born           1   2.6708384731169439E-002
 Born           2   1.4707804507983494E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8056667485518272     
 Born           1   2.6708384731174008E-002
 Born           2   1.4707804507867268E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0525000394739710     
 Born           1   2.7342624631402204E-002
 Born           2   1.6536359537630549E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9008362191755457     
 Born           1   2.6708384730561044E-002
 Born           2   1.4707804507340598E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8056667485535378     
 Born           1   2.6708384731182817E-002
 Born           2   1.4707804508252512E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5263776925011658     
 Born           1   2.6708384730561113E-002
 Born           2   1.4707804507300921E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9048305357110302     
 Born           1   2.7342624631401368E-002
 Born           2   1.6536359537913569E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.56089236903250     
 Born           1   7.1636324961735567E-003
 Born           2   6.5583017059604957E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   338.81173573878868     
 Born           1   2.7859292133719273E-002
 Born           2   1.6940873471772049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9547057515702710     
 Born           1   2.7321343487619814E-002
 Born           2   1.5065984906674880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5735117937623602     
 Born           1   2.7321343488238475E-002
 Born           2   1.5065984906497085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9135097863396728     
 Born           1   2.7321343487623325E-002
 Born           2   1.5065984908167800E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9588040355056076     
 Born           1   2.7859292133714013E-002
 Born           2   1.6940873472300307E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1515150091820114     
 Born           1   2.7321343488240231E-002
 Born           2   1.5065984906172209E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9135097863387562     
 Born           1   2.7321343488242601E-002
 Born           2   1.5065984906202949E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1467667189722608     
 Born           1   2.7859292133710474E-002
 Born           2   1.6940873472657880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9547057515703643     
 Born           1   2.7321343487616029E-002
 Born           2   1.5065984906802236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9135097863405139     
 Born           1   2.7321343488233216E-002
 Born           2   1.5065984907581368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5735117937609564     
 Born           1   2.7321343487627457E-002
 Born           2   1.5065984907297703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9588040355057204     
 Born           1   2.7859292133707747E-002
 Born           2   1.6940873472110748E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   373.27275475634741     
 Born           1   7.1636324961735567E-003
 Born           2   6.5583017059604957E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   338.81173573878868     
 Born           1   2.7859292133719273E-002
 Born           2   1.6940873471772049E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9547057515702710     
 Born           1   2.7321343487619814E-002
 Born           2   1.5065984906674880E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5735117937623602     
 Born           1   2.7321343488238475E-002
 Born           2   1.5065984906497085E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9135097863396728     
 Born           1   2.7321343487623325E-002
 Born           2   1.5065984908167800E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9588040355056076     
 Born           1   2.7859292133714013E-002
 Born           2   1.6940873472300307E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1515150091820114     
 Born           1   2.7321343488240231E-002
 Born           2   1.5065984906172209E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9135097863387562     
 Born           1   2.7321343488242601E-002
 Born           2   1.5065984906202949E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1467667189722608     
 Born           1   2.7859292133710474E-002
 Born           2   1.6940873472657880E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9547057515703643     
 Born           1   2.7321343487616029E-002
 Born           2   1.5065984906802236E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9135097863405139     
 Born           1   2.7321343488233216E-002
 Born           2   1.5065984907581368E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5735117937609564     
 Born           1   2.7321343487627457E-002
 Born           2   1.5065984907297703E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9588040355057204     
 Born           1   2.7859292133707747E-002
 Born           2   1.6940873472110748E-004
 end RHOVAL
10.11.2023 12:23:11:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:11:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88982018
          p =  0.93564459
          d =  9.99123599
          ns   9.99123599
          -------------------
          TOT 11.81273791
   ==========================
      2   s =  0.71119210
          p =  0.69949807
          d =  9.55713187
          ns   9.55713187
          -------------------
          TOT 10.96287981
   ==========================
      3   s =  0.71121291
          p =  0.69953707
          d =  9.55712010
          ns   9.55712010
          -------------------
          TOT 10.96292586
   ==========================
      4   s =  0.71121291
          p =  0.69953707
          d =  9.55712010
          ns   9.55712010
          -------------------
          TOT 10.96292586
   ==========================
      5   s =  0.71121291
          p =  0.69953707
          d =  9.55712010
          ns   9.55712010
          -------------------
          TOT 10.96292586
   ==========================
      6   s =  0.71119210
          p =  0.69949807
          d =  9.55713187
          ns   9.55713187
          -------------------
          TOT 10.96287981
   ==========================
      7   s =  0.71121291
          p =  0.69953707
          d =  9.55712010
          ns   9.55712010
          -------------------
          TOT 10.96292586
   ==========================
      8   s =  0.71121291
          p =  0.69953707
          d =  9.55712010
          ns   9.55712010
          -------------------
          TOT 10.96292586
   ==========================
      9   s =  0.71119210
          p =  0.69949807
          d =  9.55713187
          ns   9.55713187
          -------------------
          TOT 10.96287981
   ==========================
     10   s =  0.71121291
          p =  0.69953707
          d =  9.55712010
          ns   9.55712010
          -------------------
          TOT 10.96292586
   ==========================
     11   s =  0.71121291
          p =  0.69953707
          d =  9.55712010
          ns   9.55712010
          -------------------
          TOT 10.96292586
   ==========================
     12   s =  0.71121291
          p =  0.69953707
          d =  9.55712010
          ns   9.55712010
          -------------------
          TOT 10.96292586
   ==========================
     13   s =  0.71119210
          p =  0.69949807
          d =  9.55713187
          ns   9.55713187
          -------------------
          TOT 10.96287981

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

10.11.2023 12:23:11:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:11:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:11:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:11:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.812738
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.187262

  Atom    2 charge in wigner seitz cell =   28.962880
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037120

  Atom    3 charge in wigner seitz cell =   28.962926
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037074

  Atom    4 charge in wigner seitz cell =   28.962926
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037074

  Atom    5 charge in wigner seitz cell =   28.962926
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037074

  Atom    6 charge in wigner seitz cell =   28.962880
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037120

  Atom    7 charge in wigner seitz cell =   28.962926
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037074

  Atom    8 charge in wigner seitz cell =   28.962926
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037074

  Atom    9 charge in wigner seitz cell =   28.962880
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037120

  Atom   10 charge in wigner seitz cell =   28.962926
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037074

  Atom   11 charge in wigner seitz cell =   28.962926
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037074

  Atom   12 charge in wigner seitz cell =   28.962926
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037074

  Atom   13 charge in wigner seitz cell =   28.962880
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.037120

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:23:11:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:11:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:11:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:11:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:23:11:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:11:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:11:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:11:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:12:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:12:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:12:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:12:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:12:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:12:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.8794D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.9132D-02
      rms-error for atom  2 :v+ + v- =  2.8017D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.5104D-02
      rms-error for atom  3 :v+ + v- =  2.8007D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.5100D-02
      rms-error for atom  4 :v+ + v- =  2.8007D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.5100D-02
      rms-error for atom  5 :v+ + v- =  2.8007D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.5100D-02
      rms-error for atom  6 :v+ + v- =  2.8017D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.5104D-02
      rms-error for atom  7 :v+ + v- =  2.8007D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.5100D-02
      rms-error for atom  8 :v+ + v- =  2.8007D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.5100D-02
      rms-error for atom  9 :v+ + v- =  2.8017D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.5104D-02
      rms-error for atom 10 :v+ + v- =  2.8007D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.5100D-02
      rms-error for atom 11 :v+ + v- =  2.8007D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.5100D-02
      rms-error for atom 12 :v+ + v- =  2.8007D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.5100D-02
      rms-error for atom 13 :v+ + v- =  2.8017D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.5104D-02
      ITERATION   4 average rms-error : v+ + v- =  7.1189D-02
10.11.2023 12:23:12:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:12:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.1959427746092052E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.9274489018246802E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   6.9185708252995926E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.2178684912977887E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.6849439353269830E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   8.2890255788563037E-006
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.4408802949974751E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   6.4768910308417249E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.0563806749397329E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.7471812321217108E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.0485758300751621E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.1102146796033032E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.6747063899862107E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.0757309943414296E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   6.3846901565787216E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.7462208627978402E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.5652185541287346E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.6914593569846259E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.0825001700860513E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   5.3475539301043947E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   4.3902298323412133E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.4249886968940930E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   5.7932242532361320E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.2816271567779407E-016
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.6701908988279688E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   9.0834575765013311E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.9962529873005414E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.2490937980371305E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   6.5824874577974900E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.2329763857240340E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   6.5824874578009898E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.8721687424916722E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.9962529872905591E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.3294813701522537E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.3441549699353904E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.2611352579678236E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.5223470087895269E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.0011809608137617E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.0352594583106040E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.1879398066440505E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.7489293701561093E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   6.9942017022588264E-018
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.0121332544271016E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.5405230172928888E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.8502103252021968E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.0483078739026278E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   6.7800656924189155E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   7.0845655757557815E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.0937260767293716E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   7.5487662382932611E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.9175693288136561E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.4656201355482696E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   3.3560906137750998E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   8.6470549174640654E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1512245964721771E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.7641152085697014E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.0501389480062018E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   8.0946430768016879E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.6391438009737728E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.5405230172881617E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.4754581038268438E-016
 cutting pot. ispin           1 iatom           4 ilm          10 rms   7.5487662382929641E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   8.4568510547432591E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   7.0845655757566836E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   5.9474207926333259E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.0937260767215567E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   7.6248878877766758E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.5289173532748034E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.0501389480132871E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   5.3827796041731327E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1512245965442897E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.0851848189805968E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.7641152085691013E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.6737246662031012E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.5143087700903794E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   4.2629393368635249E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.0437784082083526E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.5405230172963149E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.0972303035529447E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.2785213469049708E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.4564505970964676E-016
 cutting pot. ispin           1 iatom           5 ilm          14 rms   7.0845655757558596E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.0937260767291938E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   7.5487662382922095E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.2893354798782740E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.3411296529162342E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   4.5314589490063045E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.3528262322469793E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1512245964722252E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.7641152085694569E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.0501389480061877E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.3412356866528252E-015
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.3052019910752227E-016
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.1753005167345673E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.5708459995851160E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.9962529873004676E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.5095049286428304E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   6.5824874577974986E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.4619436651501421E-016
 cutting pot. ispin           1 iatom           6 ilm          14 rms   6.5824874578009139E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.9974547780813432E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.9962529872902902E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.3219788002091281E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.3422402808229578E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.2611352579678691E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.1308278516726263E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.1331754984134108E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   6.2663424918979465E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.0348898130052510E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   6.7599609419621715E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.5570225875880437E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.5405230172923228E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   2.7314399910339199E-016
 cutting pot. ispin           1 iatom           7 ilm          10 rms   7.5487662382918376E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   4.0092924167809212E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   7.0845655757570392E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.1754436510377001E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.0937260767214515E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   7.2569292377285395E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.2661109114648754E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.0501389480132611E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   9.0109101894152055E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1512245965443406E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.0946982301741928E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.7641152085689137E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   2.7892707941313234E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.0731647860727916E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.1765937632412888E-016
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.5405230172868801E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   3.5779743467027394E-018
 cutting pot. ispin           1 iatom           8 ilm          10 rms   7.5487662382929283E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.6309639030140553E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   7.0845655757567258E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.0115019473197221E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.0937260767205679E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   4.2977237716816068E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.2834729279778534E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.0501389480132611E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.2282448845601689E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1512245965442533E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.4671331746806298E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.7641152085687896E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.6222510175266272E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   8.5490085687296749E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.3977782885644068E-016
 cutting pot. ispin           1 iatom           9 ilm           8 rms   7.6748424824730098E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   7.0701908407738271E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.9962529873005750E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.1861470304498376E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   6.5824874577978206E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   9.2585053347225502E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   6.5824874578003587E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   9.0430374284108831E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.9962529872901287E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.3249428086356141E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.2842728924404392E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.2611352579678101E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   9.5736524520676430E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.6216465067484089E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.5552446413215108E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.6802062024424130E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   9.2970540878127563E-018
 cutting pot. ispin           1 iatom          10 ilm           5 rms   6.9735129458963399E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1462321595659077E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.5405230172942191E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.6340428423219150E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   7.0648758394172734E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.4933363415176415E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   7.0845655757556427E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.0937260767282028E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   7.5487662382927028E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.6879344580141582E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.4653898526755503E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   9.8608200768029910E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   5.4821761202293301E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1512245964722156E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.7641152085692422E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.0501389480062935E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.0474005754598468E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.0294306635069541E-016
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.5405230172925191E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.5412556745668651E-018
 cutting pot. ispin           1 iatom          11 ilm          10 rms   7.5487662382926106E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   5.6549776086898053E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   7.0845655757570652E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.7109039650363559E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.0937260767205668E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.4323671425237199E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.7920969456838904E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.0501389480132009E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.6426693722993104E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1512245965442929E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.3100976043879056E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.7641152085687500E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.8368895691203496E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   8.4440170120951345E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.3991810980512676E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1492561666043235E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.5405230172973676E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   8.1263352993221612E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.2252292846330914E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   8.6768742848768516E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   7.0845655757557978E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.0937260767286658E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   7.5487662382922268E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   3.2794923364158215E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.7832371348798739E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.4010033331346245E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.2426762934121103E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1512245964722545E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.7641152085691972E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.0501389480062176E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.5703366010472330E-015
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.3372831469189505E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.7507839186856488E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.5721452970047431E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.9962529873006021E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.8784873952468679E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   6.5824874577979247E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.7029339920330593E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   6.5824874578006645E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.6512894391436400E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.9962529872901287E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.3171814761208987E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.1636183687316729E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.2611352579678008E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   9.0703290658059431E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.3472603186301644E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   7.5972138245112703E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.5233373178493593E-017
10.11.2023 12:23:12:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:12:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:12:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:12:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1584.91954071 p =  -473.18841730

       valence  contribution :  s =    -0.41935471 p =    -0.27460350
                                d =    -5.58958010
                                ns      0.00161087
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2064.38988545
                                   band energy per atom :   -6.2819274372

     coulomb  contribution :   0   1546.90606785  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00008925
     --------------------------------------------------------------------
     tot. coulomb contribution :   1546.90615710

     ex.-cor. contribution :   0   -138.07056452  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00210278
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.06846174

     eff. pot. contribution     :  -2936.11218893
     total double counting contribution                 :  -1527.27449357

   Total contribution of atom  1 = -3591.66437902
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48389065 p =  -429.90525754

       valence  contribution :  s =    -0.28126766 p =    -0.19523994
                                d =    -1.89230056
                                ns      0.00180835
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75614799
                                   band energy per atom :   -2.3669998034

     coulomb  contribution :   0   1425.16227001  1     -0.00035281
                               2      0.00000410  3      0.00000903
                               4      0.00012311
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16205343

     ex.-cor. contribution :   0   -130.20350883  1     -0.00007731
                               2     -0.00000739  3      0.00000044
                               4      0.00241982
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20117326

     eff. pot. contribution     :  -2702.68126518
     total double counting contribution                 :  -1407.72038501

   Total contribution of atom  2 = -3309.47653300
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48388833 p =  -429.90525169

       valence  contribution :  s =    -0.28128930 p =    -0.19525463
                                d =    -1.89230809
                                ns      0.00180902
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75618303
                                   band energy per atom :   -2.3670430085

     coulomb  contribution :   0   1425.16173360  1     -0.00035286
                               2      0.00000440  3      0.00000898
                               4      0.00012314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16151726

     ex.-cor. contribution :   0   -130.20348960  1     -0.00007744
                               2     -0.00000747  3      0.00000043
                               4      0.00242079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20115329

     eff. pot. contribution     :  -2702.68079530
     total double counting contribution                 :  -1407.72043133

   Total contribution of atom  3 = -3309.47661436
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48388833 p =  -429.90525169

       valence  contribution :  s =    -0.28128930 p =    -0.19525463
                                d =    -1.89230809
                                ns      0.00180902
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75618303
                                   band energy per atom :   -2.3670430085

     coulomb  contribution :   0   1425.16173360  1     -0.00035286
                               2      0.00000440  3      0.00000898
                               4      0.00012314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16151726

     ex.-cor. contribution :   0   -130.20348960  1     -0.00007744
                               2     -0.00000747  3      0.00000043
                               4      0.00242079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20115329

     eff. pot. contribution     :  -2702.68079530
     total double counting contribution                 :  -1407.72043133

   Total contribution of atom  4 = -3309.47661436
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48388833 p =  -429.90525169

       valence  contribution :  s =    -0.28128930 p =    -0.19525463
                                d =    -1.89230809
                                ns      0.00180902
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75618303
                                   band energy per atom :   -2.3670430085

     coulomb  contribution :   0   1425.16173360  1     -0.00035286
                               2      0.00000440  3      0.00000898
                               4      0.00012314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16151726

     ex.-cor. contribution :   0   -130.20348960  1     -0.00007744
                               2     -0.00000747  3      0.00000043
                               4      0.00242079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20115329

     eff. pot. contribution     :  -2702.68079530
     total double counting contribution                 :  -1407.72043133

   Total contribution of atom  5 = -3309.47661436
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48389065 p =  -429.90525754

       valence  contribution :  s =    -0.28126766 p =    -0.19523994
                                d =    -1.89230056
                                ns      0.00180835
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75614799
                                   band energy per atom :   -2.3669998034

     coulomb  contribution :   0   1425.16227001  1     -0.00035281
                               2      0.00000410  3      0.00000903
                               4      0.00012311
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16205343

     ex.-cor. contribution :   0   -130.20350883  1     -0.00007731
                               2     -0.00000739  3      0.00000044
                               4      0.00241982
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20117326

     eff. pot. contribution     :  -2702.68126518
     total double counting contribution                 :  -1407.72038501

   Total contribution of atom  6 = -3309.47653300
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48388833 p =  -429.90525169

       valence  contribution :  s =    -0.28128930 p =    -0.19525463
                                d =    -1.89230809
                                ns      0.00180902
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75618303
                                   band energy per atom :   -2.3670430085

     coulomb  contribution :   0   1425.16173360  1     -0.00035286
                               2      0.00000440  3      0.00000898
                               4      0.00012314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16151726

     ex.-cor. contribution :   0   -130.20348960  1     -0.00007744
                               2     -0.00000747  3      0.00000043
                               4      0.00242079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20115329

     eff. pot. contribution     :  -2702.68079530
     total double counting contribution                 :  -1407.72043133

   Total contribution of atom  7 = -3309.47661436
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48388833 p =  -429.90525169

       valence  contribution :  s =    -0.28128930 p =    -0.19525463
                                d =    -1.89230809
                                ns      0.00180902
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75618303
                                   band energy per atom :   -2.3670430085

     coulomb  contribution :   0   1425.16173360  1     -0.00035286
                               2      0.00000440  3      0.00000898
                               4      0.00012314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16151726

     ex.-cor. contribution :   0   -130.20348960  1     -0.00007744
                               2     -0.00000747  3      0.00000043
                               4      0.00242079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20115329

     eff. pot. contribution     :  -2702.68079530
     total double counting contribution                 :  -1407.72043133

   Total contribution of atom  8 = -3309.47661436
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48389065 p =  -429.90525754

       valence  contribution :  s =    -0.28126766 p =    -0.19523994
                                d =    -1.89230056
                                ns      0.00180835
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75614799
                                   band energy per atom :   -2.3669998034

     coulomb  contribution :   0   1425.16227001  1     -0.00035281
                               2      0.00000410  3      0.00000903
                               4      0.00012311
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16205343

     ex.-cor. contribution :   0   -130.20350883  1     -0.00007731
                               2     -0.00000739  3      0.00000044
                               4      0.00241982
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20117326

     eff. pot. contribution     :  -2702.68126518
     total double counting contribution                 :  -1407.72038501

   Total contribution of atom  9 = -3309.47653300
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48388833 p =  -429.90525169

       valence  contribution :  s =    -0.28128930 p =    -0.19525463
                                d =    -1.89230809
                                ns      0.00180902
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75618303
                                   band energy per atom :   -2.3670430085

     coulomb  contribution :   0   1425.16173360  1     -0.00035286
                               2      0.00000440  3      0.00000898
                               4      0.00012314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16151726

     ex.-cor. contribution :   0   -130.20348960  1     -0.00007744
                               2     -0.00000747  3      0.00000043
                               4      0.00242079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20115329

     eff. pot. contribution     :  -2702.68079530
     total double counting contribution                 :  -1407.72043133

   Total contribution of atom 10 = -3309.47661436
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48388833 p =  -429.90525169

       valence  contribution :  s =    -0.28128930 p =    -0.19525463
                                d =    -1.89230809
                                ns      0.00180902
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75618303
                                   band energy per atom :   -2.3670430085

     coulomb  contribution :   0   1425.16173360  1     -0.00035286
                               2      0.00000440  3      0.00000898
                               4      0.00012314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16151726

     ex.-cor. contribution :   0   -130.20348960  1     -0.00007744
                               2     -0.00000747  3      0.00000043
                               4      0.00242079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20115329

     eff. pot. contribution     :  -2702.68079530
     total double counting contribution                 :  -1407.72043133

   Total contribution of atom 11 = -3309.47661436
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48388833 p =  -429.90525169

       valence  contribution :  s =    -0.28128930 p =    -0.19525463
                                d =    -1.89230809
                                ns      0.00180902
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75618303
                                   band energy per atom :   -2.3670430085

     coulomb  contribution :   0   1425.16173360  1     -0.00035286
                               2      0.00000440  3      0.00000898
                               4      0.00012314
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16151726

     ex.-cor. contribution :   0   -130.20348960  1     -0.00007744
                               2     -0.00000747  3      0.00000043
                               4      0.00242079
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20115329

     eff. pot. contribution     :  -2702.68079530
     total double counting contribution                 :  -1407.72043133

   Total contribution of atom 12 = -3309.47661436
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.48389065 p =  -429.90525754

       valence  contribution :  s =    -0.28126766 p =    -0.19523994
                                d =    -1.89230056
                                ns      0.00180835
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.75614799
                                   band energy per atom :   -2.3669998034

     coulomb  contribution :   0   1425.16227001  1     -0.00035281
                               2      0.00000410  3      0.00000903
                               4      0.00012311
     --------------------------------------------------------------------
     tot. coulomb contribution :   1425.16205343

     ex.-cor. contribution :   0   -130.20350883  1     -0.00007731
                               2     -0.00000739  3      0.00000044
                               4      0.00241982
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.20117326

     eff. pot. contribution     :  -2702.68126518
     total double counting contribution                 :  -1407.72038501

   Total contribution of atom 13 = -3309.47653300
                                   sum of band energies :  -34.6862707191
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.38342589
                                eV  :  -589204.38581598
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:23:12:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:23:12:  >>>>>>>>>>>>>>>>>>>>>  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   1198.3276398624764     
 Born           1   2.8050021803930479E-002
 Born           2   4.5662785565108864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   138.97716934207176     
 Born           1   4.1095620981000641E-002
 Born           2   1.3455245822263317E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7725751843695026     
 Born           1   4.0505521260534305E-002
 Born           2   1.2387854846448594E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7714940731245052     
 Born           1   4.0505521260573198E-002
 Born           2   1.2387854845871552E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5427907727778507     
 Born           1   4.0505521260531439E-002
 Born           2   1.2387854846628157E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7721324230988866     
 Born           1   4.1095620981005998E-002
 Born           2   1.3455245823214496E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5409827795748416     
 Born           1   4.0505521260569215E-002
 Born           2   1.2387854846084137E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5427907727766659     
 Born           1   4.0505521260583925E-002
 Born           2   1.2387854845827086E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5408572463469188     
 Born           1   4.1095620981002771E-002
 Born           2   1.3455245822679683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7725751843696864     
 Born           1   4.0505521260558709E-002
 Born           2   1.2387854845081271E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5427907727775985     
 Born           1   4.0505521260585008E-002
 Born           2   1.2387854845431295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7714940731240159     
 Born           1   4.0505521260524757E-002
 Born           2   1.2387854848593119E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7721324230989541     
 Born           1   4.1095620981001849E-002
 Born           2   1.3455245823791861E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1248.8892581709858     
 Born           1   2.8050021803930479E-002
 Born           2   4.5662785565108864E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   138.97716934207176     
 Born           1   4.1095620981000641E-002
 Born           2   1.3455245822263317E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7725751843695026     
 Born           1   4.0505521260534305E-002
 Born           2   1.2387854846448594E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7714940731245052     
 Born           1   4.0505521260573198E-002
 Born           2   1.2387854845871552E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.5427907727778507     
 Born           1   4.0505521260531439E-002
 Born           2   1.2387854846628157E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7721324230988866     
 Born           1   4.1095620981005998E-002
 Born           2   1.3455245823214496E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5409827795748416     
 Born           1   4.0505521260569215E-002
 Born           2   1.2387854846084137E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.5427907727766659     
 Born           1   4.0505521260583925E-002
 Born           2   1.2387854845827086E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5408572463469188     
 Born           1   4.1095620981002771E-002
 Born           2   1.3455245822679683E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7725751843696864     
 Born           1   4.0505521260558709E-002
 Born           2   1.2387854845081271E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.5427907727775985     
 Born           1   4.0505521260585008E-002
 Born           2   1.2387854845431295E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7714940731240159     
 Born           1   4.0505521260524757E-002
 Born           2   1.2387854848593119E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7721324230989541     
 Born           1   4.1095620981001849E-002
 Born           2   1.3455245823791861E-004
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   117.22900387549581     
 Born           1   2.7261766991496926E-002
 Born           2   4.4069488136037268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   131.10732676235099     
 Born           1   4.0749253410930393E-002
 Born           2   1.3313159094072974E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7610533851573837     
 Born           1   4.0167783886751227E-002
 Born           2   1.2257313740444484E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7599749087720342     
 Born           1   4.0167783886790674E-002
 Born           2   1.2257313741255126E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5197543921593279     
 Born           1   4.0167783886734386E-002
 Born           2   1.2257313740127990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7606115459330676     
 Born           1   4.0749253410949988E-002
 Born           2   1.3313159092048313E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5179508248023605     
 Born           1   4.0167783886800180E-002
 Born           2   1.2257313742783697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5197543921581325     
 Born           1   4.0167783886809867E-002
 Born           2   1.2257313739924588E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5178256904506497     
 Born           1   4.0749253410953007E-002
 Born           2   1.3313159091205308E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7610533851575507     
 Born           1   4.0167783886743094E-002
 Born           2   1.2257313742715015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5197543921590739     
 Born           1   4.0167783886780141E-002
 Born           2   1.2257313743477749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7599749087715484     
 Born           1   4.0167783886770878E-002
 Born           2   1.2257313740973456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7606115459331333     
 Born           1   4.0749253410937707E-002
 Born           2   1.3313159093094820E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1224.7644113106010     
 Born           1   2.7261766991496926E-002
 Born           2   4.4069488136037268E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   131.10732676235099     
 Born           1   4.0749253410930393E-002
 Born           2   1.3313159094072974E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7610533851573837     
 Born           1   4.0167783886751227E-002
 Born           2   1.2257313740444484E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7599749087720342     
 Born           1   4.0167783886790674E-002
 Born           2   1.2257313741255126E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.5197543921593279     
 Born           1   4.0167783886734386E-002
 Born           2   1.2257313740127990E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7606115459330676     
 Born           1   4.0749253410949988E-002
 Born           2   1.3313159092048313E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.5179508248023605     
 Born           1   4.0167783886800180E-002
 Born           2   1.2257313742783697E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.5197543921581325     
 Born           1   4.0167783886809867E-002
 Born           2   1.2257313739924588E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.5178256904506497     
 Born           1   4.0749253410953007E-002
 Born           2   1.3313159091205308E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7610533851575507     
 Born           1   4.0167783886743094E-002
 Born           2   1.2257313742715015E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.5197543921590739     
 Born           1   4.0167783886780141E-002
 Born           2   1.2257313743477749E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7599749087715484     
 Born           1   4.0167783886770878E-002
 Born           2   1.2257313740973456E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7606115459331333     
 Born           1   4.0749253410937707E-002
 Born           2   1.3313159093094820E-004
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   89.599027748992114     
 Born           1   2.5863745012714573E-002
 Born           2   4.1274068631079157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   116.45698908999633     
 Born           1   4.0045934224487510E-002
 Born           2   1.3025895824536564E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7379622871174796     
 Born           1   3.9482598513895968E-002
 Born           2   1.1994379786396434E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7368890972648678     
 Born           1   3.9482598513928588E-002
 Born           2   1.1994379785956715E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4735859378039979     
 Born           1   3.9482598513880307E-002
 Born           2   1.1994379786444155E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7375222909304648     
 Born           1   4.0045934224484304E-002
 Born           2   1.3025895823450909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4717911566953621     
 Born           1   3.9482598513941335E-002
 Born           2   1.1994379784777096E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4735859378028149     
 Born           1   3.9482598513908201E-002
 Born           2   1.1994379786775388E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4716667760960647     
 Born           1   4.0045934224482244E-002
 Born           2   1.3025895823645965E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7379622871176554     
 Born           1   3.9482598513885997E-002
 Born           2   1.1994379786405718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4735859378037475     
 Born           1   3.9482598513918908E-002
 Born           2   1.1994379787417668E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7368890972643829     
 Born           1   3.9482598513891236E-002
 Born           2   1.1994379785404390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7375222909305306     
 Born           1   4.0045934224482355E-002
 Born           2   1.3025895823772678E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1181.7449578485948     
 Born           1   2.5863745012714573E-002
 Born           2   4.1274068631079157E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   116.45698908999633     
 Born           1   4.0045934224487510E-002
 Born           2   1.3025895824536564E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7379622871174796     
 Born           1   3.9482598513895968E-002
 Born           2   1.1994379786396434E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7368890972648678     
 Born           1   3.9482598513928588E-002
 Born           2   1.1994379785956715E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4735859378039979     
 Born           1   3.9482598513880307E-002
 Born           2   1.1994379786444155E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7375222909304648     
 Born           1   4.0045934224484304E-002
 Born           2   1.3025895823450909E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4717911566953621     
 Born           1   3.9482598513941335E-002
 Born           2   1.1994379784777096E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4735859378028149     
 Born           1   3.9482598513908201E-002
 Born           2   1.1994379786775388E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4716667760960647     
 Born           1   4.0045934224482244E-002
 Born           2   1.3025895823645965E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7379622871176554     
 Born           1   3.9482598513885997E-002
 Born           2   1.1994379786405718E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4735859378037475     
 Born           1   3.9482598513918908E-002
 Born           2   1.1994379787417668E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7368890972643829     
 Born           1   3.9482598513891236E-002
 Born           2   1.1994379785404390E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7375222909305306     
 Born           1   4.0045934224482355E-002
 Born           2   1.3025895823772678E-004
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   102.16791648818862     
 Born           1   2.5415948175375708E-002
 Born           2   4.0385825219717667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   111.98466266942030     
 Born           1   3.9789334511213241E-002
 Born           2   1.2925075056689441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7266162595802115     
 Born           1   3.9232233618839402E-002
 Born           2   1.1901975894698957E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7255456410393775     
 Born           1   3.9232233618895829E-002
 Born           2   1.1901975895763054E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4508995312398838     
 Born           1   3.9232233618827515E-002
 Born           2   1.1901975895456495E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7261771951010134     
 Born           1   3.9789334511211145E-002
 Born           2   1.2925075057966464E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4491089416056671     
 Born           1   3.9232233618891686E-002
 Born           2   1.1901975895740507E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4508995312387114     
 Born           1   3.9232233618881923E-002
 Born           2   1.1901975897034372E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4489848675489405     
 Born           1   3.9789334511213005E-002
 Born           2   1.2925075058342503E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7266162595803900     
 Born           1   3.9232233618830249E-002
 Born           2   1.1901975895209729E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4508995312396404     
 Born           1   3.9232233618875401E-002
 Born           2   1.1901975896076573E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7255456410388987     
 Born           1   3.9232233618840276E-002
 Born           2   1.1901975895304950E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7261771951010836     
 Born           1   3.9789334511210472E-002
 Born           2   1.2925075059001893E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1167.4878528315646     
 Born           1   2.5415948175375708E-002
 Born           2   4.0385825219717667E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   111.98466266942030     
 Born           1   3.9789334511213241E-002
 Born           2   1.2925075056689441E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7266162595802115     
 Born           1   3.9232233618839402E-002
 Born           2   1.1901975894698957E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7255456410393775     
 Born           1   3.9232233618895829E-002
 Born           2   1.1901975895763054E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4508995312398838     
 Born           1   3.9232233618827515E-002
 Born           2   1.1901975895456495E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7261771951010134     
 Born           1   3.9789334511211145E-002
 Born           2   1.2925075057966464E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4491089416056671     
 Born           1   3.9232233618891686E-002
 Born           2   1.1901975895740507E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4508995312387114     
 Born           1   3.9232233618881923E-002
 Born           2   1.1901975897034372E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4489848675489405     
 Born           1   3.9789334511213005E-002
 Born           2   1.2925075058342503E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7266162595803900     
 Born           1   3.9232233618830249E-002
 Born           2   1.1901975895209729E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4508995312396404     
 Born           1   3.9232233618875401E-002
 Born           2   1.1901975896076573E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7255456410388987     
 Born           1   3.9232233618840276E-002
 Born           2   1.1901975895304950E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7261771951010836     
 Born           1   3.9789334511210472E-002
 Born           2   1.2925075059001893E-004
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   112.80568297574366     
 Born           1   2.5424918020318741E-002
 Born           2   4.0450874327554686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   113.69155906275199     
 Born           1   3.9805720576739673E-002
 Born           2   1.2949467518519049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7129689399987384     
 Born           1   3.9246214577736110E-002
 Born           2   1.1923384289775150E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7119013247509010     
 Born           1   3.9246214577789269E-002
 Born           2   1.1923384286451201E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4236083139235465     
 Born           1   3.9246214577731434E-002
 Born           2   1.1923384290473520E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7125310843150947     
 Born           1   3.9805720576733164E-002
 Born           2   1.2949467522124788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4218223794678924     
 Born           1   3.9246214577808677E-002
 Born           2   1.1923384285529386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4236083139223723     
 Born           1   3.9246214577798706E-002
 Born           2   1.1923384286165817E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4216984790345268     
 Born           1   3.9805720576729930E-002
 Born           2   1.2949467520746648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7129689399989196     
 Born           1   3.9246214577738976E-002
 Born           2   1.1923384289844600E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4236083139232996     
 Born           1   3.9246214577788270E-002
 Born           2   1.1923384288016932E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7119013247504213     
 Born           1   3.9246214577729276E-002
 Born           2   1.1923384289870357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7125310843151595     
 Born           1   3.9805720576733317E-002
 Born           2   1.2949467522176640E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1165.1513227990326     
 Born           1   2.5424918020318741E-002
 Born           2   4.0450874327554686E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   113.69155906275199     
 Born           1   3.9805720576739673E-002
 Born           2   1.2949467518519049E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7129689399987384     
 Born           1   3.9246214577736110E-002
 Born           2   1.1923384289775150E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7119013247509010     
 Born           1   3.9246214577789269E-002
 Born           2   1.1923384286451201E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4236083139235465     
 Born           1   3.9246214577731434E-002
 Born           2   1.1923384290473520E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7125310843150947     
 Born           1   3.9805720576733164E-002
 Born           2   1.2949467522124788E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4218223794678924     
 Born           1   3.9246214577808677E-002
 Born           2   1.1923384285529386E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4236083139223723     
 Born           1   3.9246214577798706E-002
 Born           2   1.1923384286165817E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4216984790345268     
 Born           1   3.9805720576729930E-002
 Born           2   1.2949467520746648E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7129689399989196     
 Born           1   3.9246214577738976E-002
 Born           2   1.1923384289844600E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4236083139232996     
 Born           1   3.9246214577788270E-002
 Born           2   1.1923384288016932E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7119013247504213     
 Born           1   3.9246214577729276E-002
 Born           2   1.1923384289870357E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7125310843151595     
 Born           1   3.9805720576733317E-002
 Born           2   1.2949467522176640E-004
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   115.41684109178163     
 Born           1   2.5441768706171864E-002
 Born           2   4.0569884008519582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   116.84108245440659     
 Born           1   3.9837375568925949E-002
 Born           2   1.2994192901079744E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6887061100558887     
 Born           1   3.9273497070806886E-002
 Born           2   1.1962665757597973E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6876438343097018     
 Born           1   3.9273497070833552E-002
 Born           2   1.1962665757476189E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3750887447773366     
 Born           1   3.9273497070794333E-002
 Born           2   1.1962665757116414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6882704043590797     
 Born           1   3.9837375568908553E-002
 Born           2   1.2994192901768890E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3733110882759014     
 Born           1   3.9273497070837736E-002
 Born           2   1.1962665757939269E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3750887447761517     
 Born           1   3.9273497070847888E-002
 Born           2   1.1962665756209556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3731874968709814     
 Born           1   3.9837375568922674E-002
 Born           2   1.2994192900023818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6887061100560663     
 Born           1   3.9273497070802812E-002
 Born           2   1.1962665757144431E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3750887447770808     
 Born           1   3.9273497070826599E-002
 Born           2   1.1962665758726174E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6876438343092195     
 Born           1   3.9273497070788713E-002
 Born           2   1.1962665757879472E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6882704043591481     
 Born           1   3.9837375568908928E-002
 Born           2   1.2994192899842312E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1160.9913650528667     
 Born           1   2.5441768706171864E-002
 Born           2   4.0569884008519582E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   116.84108245440659     
 Born           1   3.9837375568925949E-002
 Born           2   1.2994192901079744E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6887061100558887     
 Born           1   3.9273497070806886E-002
 Born           2   1.1962665757597973E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6876438343097018     
 Born           1   3.9273497070833552E-002
 Born           2   1.1962665757476189E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.3750887447773366     
 Born           1   3.9273497070794333E-002
 Born           2   1.1962665757116414E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6882704043590797     
 Born           1   3.9837375568908553E-002
 Born           2   1.2994192901768890E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3733110882759014     
 Born           1   3.9273497070837736E-002
 Born           2   1.1962665757939269E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.3750887447761517     
 Born           1   3.9273497070847888E-002
 Born           2   1.1962665756209556E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3731874968709814     
 Born           1   3.9837375568922674E-002
 Born           2   1.2994192900023818E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6887061100560663     
 Born           1   3.9273497070802812E-002
 Born           2   1.1962665757144431E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.3750887447770808     
 Born           1   3.9273497070826599E-002
 Born           2   1.1962665758726174E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6876438343092195     
 Born           1   3.9273497070788713E-002
 Born           2   1.1962665757879472E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6882704043591481     
 Born           1   3.9837375568908928E-002
 Born           2   1.2994192899842312E-004
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   119.80228897943256     
 Born           1   2.5467408236101968E-002
 Born           2   4.0745783569448838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   121.57355594345141     
 Born           1   3.9888035782884704E-002
 Born           2   1.3060715307054726E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6543093676101295     
 Born           1   3.9317737109510718E-002
 Born           2   1.2021152467409203E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6532546617487478     
 Born           1   3.9317737109562018E-002
 Born           2   1.2021152467904642E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3063039097612776     
 Born           1   3.9317737109508241E-002
 Born           2   1.2021152467926194E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6538767119592199     
 Born           1   3.9888035782873761E-002
 Born           2   1.3060715308196454E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3045379924815155     
 Born           1   3.9317737109564703E-002
 Born           2   1.2021152467473959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3063039097601195     
 Born           1   3.9317737109543692E-002
 Born           2   1.2021152469831657E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3044148399141946     
 Born           1   3.9888035782878722E-002
 Born           2   1.3060715306239948E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6543093676103089     
 Born           1   3.9317737109514236E-002
 Born           2   1.2021152469525700E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3063039097610396     
 Born           1   3.9317737109553060E-002
 Born           2   1.2021152468968129E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6532546617482637     
 Born           1   3.9317737109513799E-002
 Born           2   1.2021152467860053E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6538767119592857     
 Born           1   3.9888035782875010E-002
 Born           2   1.3060715308186322E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1155.0683072208085     
 Born           1   2.5467408236101968E-002
 Born           2   4.0745783569448838E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   121.57355594345141     
 Born           1   3.9888035782884704E-002
 Born           2   1.3060715307054726E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6543093676101295     
 Born           1   3.9317737109510718E-002
 Born           2   1.2021152467409203E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6532546617487478     
 Born           1   3.9317737109562018E-002
 Born           2   1.2021152467904642E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.3063039097612776     
 Born           1   3.9317737109508241E-002
 Born           2   1.2021152467926194E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6538767119592199     
 Born           1   3.9888035782873761E-002
 Born           2   1.3060715308196454E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3045379924815155     
 Born           1   3.9317737109564703E-002
 Born           2   1.2021152467473959E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.3063039097601195     
 Born           1   3.9317737109543692E-002
 Born           2   1.2021152469831657E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3044148399141946     
 Born           1   3.9888035782878722E-002
 Born           2   1.3060715306239948E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6543093676103089     
 Born           1   3.9317737109514236E-002
 Born           2   1.2021152469525700E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.3063039097610396     
 Born           1   3.9317737109553060E-002
 Born           2   1.2021152468968129E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6532546617482637     
 Born           1   3.9317737109513799E-002
 Born           2   1.2021152467860053E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6538767119592857     
 Born           1   3.9888035782875010E-002
 Born           2   1.3060715308186322E-004
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   126.24349212036759     
 Born           1   2.5502333462061929E-002
 Born           2   4.0981487088731030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   128.10107661269603     
 Born           1   3.9963093707327535E-002
 Born           2   1.3151164040098320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6104604437584538     
 Born           1   3.9384209594725494E-002
 Born           2   1.2100781076589344E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6094153883059388     
 Born           1   3.9384209594760598E-002
 Born           2   1.2100781076750819E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2186171132520087     
 Born           1   3.9384209594732864E-002
 Born           2   1.2100781077134951E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6100316798630780     
 Born           1   3.9963093707338207E-002
 Born           2   1.3151164039139720E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2168661673912862     
 Born           1   3.9384209594773706E-002
 Born           2   1.2100781076568929E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2186171132508541     
 Born           1   3.9384209594763332E-002
 Born           2   1.2100781077194087E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2167435754175830     
 Born           1   3.9963093707334869E-002
 Born           2   1.3151164039617994E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6104604437586296     
 Born           1   3.9384209594721671E-002
 Born           2   1.2100781076508132E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2186171132517654     
 Born           1   3.9384209594779521E-002
 Born           2   1.2100781077422205E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6094153883054654     
 Born           1   3.9384209594715808E-002
 Born           2   1.2100781077444784E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6100316798631393     
 Born           1   3.9963093707334738E-002
 Born           2   1.3151164038527726E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1147.4372628346475     
 Born           1   2.5502333462061929E-002
 Born           2   4.0981487088731030E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   128.10107661269603     
 Born           1   3.9963093707327535E-002
 Born           2   1.3151164040098320E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6104604437584538     
 Born           1   3.9384209594725494E-002
 Born           2   1.2100781076589344E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6094153883059388     
 Born           1   3.9384209594760598E-002
 Born           2   1.2100781076750819E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.2186171132520087     
 Born           1   3.9384209594732864E-002
 Born           2   1.2100781077134951E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6100316798630780     
 Born           1   3.9963093707338207E-002
 Born           2   1.3151164039139720E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2168661673912862     
 Born           1   3.9384209594773706E-002
 Born           2   1.2100781076568929E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.2186171132508541     
 Born           1   3.9384209594763332E-002
 Born           2   1.2100781077194087E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2167435754175830     
 Born           1   3.9963093707334869E-002
 Born           2   1.3151164039617994E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6104604437586296     
 Born           1   3.9384209594721671E-002
 Born           2   1.2100781076508132E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.2186171132517654     
 Born           1   3.9384209594779521E-002
 Born           2   1.2100781077422205E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6094153883054654     
 Born           1   3.9384209594715808E-002
 Born           2   1.2100781077444784E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6100316798631393     
 Born           1   3.9963093707334738E-002
 Born           2   1.3151164038527726E-004
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   135.10431532438506     
 Born           1   2.5545453280221793E-002
 Born           2   4.1277968547144211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   136.71776489454336     
 Born           1   4.0069603708602901E-002
 Born           2   1.3268369790746303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5580133209086284     
 Born           1   3.9479810152547305E-002
 Born           2   1.2204124111814129E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5569798085854778     
 Born           1   3.9479810152601075E-002
 Born           2   1.2204124109451113E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1137361189618709     
 Born           1   3.9479810152548589E-002
 Born           2   1.2204124111546419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5575892172029144     
 Born           1   4.0069603708603983E-002
 Born           2   1.3268369790818429E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1120030891367740     
 Born           1   3.9479810152608902E-002
 Born           2   1.2204124109541522E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1137361189607127     
 Born           1   3.9479810152602518E-002
 Born           2   1.2204124108767420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1118811692409256     
 Born           1   4.0069603708608639E-002
 Born           2   1.3268369791331319E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5580133209087963     
 Born           1   3.9479810152531214E-002
 Born           2   1.2204124109513131E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1137361189616382     
 Born           1   3.9479810152606085E-002
 Born           2   1.2204124109388614E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5569798085850257     
 Born           1   3.9479810152552808E-002
 Born           2   1.2204124111285198E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5575892172029731     
 Born           1   4.0069603708601145E-002
 Born           2   1.3268369790906670E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1138.1020393596450     
 Born           1   2.5545453280221793E-002
 Born           2   4.1277968547144211E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   136.71776489454336     
 Born           1   4.0069603708602901E-002
 Born           2   1.3268369790746303E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5580133209086284     
 Born           1   3.9479810152547305E-002
 Born           2   1.2204124111814129E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5569798085854778     
 Born           1   3.9479810152601075E-002
 Born           2   1.2204124109451113E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.1137361189618709     
 Born           1   3.9479810152548589E-002
 Born           2   1.2204124111546419E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5575892172029144     
 Born           1   4.0069603708603983E-002
 Born           2   1.3268369790818429E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1120030891367740     
 Born           1   3.9479810152608902E-002
 Born           2   1.2204124109541522E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.1137361189607127     
 Born           1   3.9479810152602518E-002
 Born           2   1.2204124108767420E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1118811692409256     
 Born           1   4.0069603708608639E-002
 Born           2   1.3268369791331319E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5580133209087963     
 Born           1   3.9479810152531214E-002
 Born           2   1.2204124109513131E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.1137361189616382     
 Born           1   3.9479810152606085E-002
 Born           2   1.2204124109388614E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5569798085850257     
 Born           1   3.9479810152552808E-002
 Born           2   1.2204124111285198E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5575892172029731     
 Born           1   4.0069603708601145E-002
 Born           2   1.3268369790906670E-004
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   146.84060916080139     
 Born           1   2.5592003442346224E-002
 Born           2   4.1630697859540120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   147.80827793011943     
 Born           1   4.0216275282031436E-002
 Born           2   1.3415900095786805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5058384019483100     
 Born           1   3.9613044400599838E-002
 Born           2   1.2334420450002231E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4969414688783775     
 Born           1   3.9613044400621626E-002
 Born           2   1.2334420452685805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0157712781364303     
 Born           1   3.9613044400606964E-002
 Born           2   1.2334420449429341E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5099328789499671     
 Born           1   4.0216275282053376E-002
 Born           2   1.3415900093963906E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9919357143191991     
 Born           1   3.9613044400620946E-002
 Born           2   1.2334420453612930E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0157712781347605     
 Born           1   3.9613044400625332E-002
 Born           2   1.2334420453037666E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9918145658297952     
 Born           1   4.0216275282044286E-002
 Born           2   1.3415900094472860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5058384019484805     
 Born           1   3.9613044400597278E-002
 Born           2   1.2334420450679548E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0157712781372350     
 Born           1   3.9613044400632860E-002
 Born           2   1.2334420450479990E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4969414688779334     
 Born           1   3.9613044400588944E-002
 Born           2   1.2334420451269904E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5099328789501536     
 Born           1   4.0216275282053557E-002
 Born           2   1.3415900093597709E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1126.9395764928017     
 Born           1   2.5592003442346224E-002
 Born           2   4.1630697859540120E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   147.80827793011943     
 Born           1   4.0216275282031436E-002
 Born           2   1.3415900095786805E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5058384019483100     
 Born           1   3.9613044400599838E-002
 Born           2   1.2334420450002231E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4969414688783775     
 Born           1   3.9613044400621626E-002
 Born           2   1.2334420452685805E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0157712781364303     
 Born           1   3.9613044400606964E-002
 Born           2   1.2334420449429341E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5099328789499671     
 Born           1   4.0216275282053376E-002
 Born           2   1.3415900093963906E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.9919357143191991     
 Born           1   3.9613044400620946E-002
 Born           2   1.2334420453612930E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0157712781347605     
 Born           1   3.9613044400625332E-002
 Born           2   1.2334420453037666E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.9918145658297952     
 Born           1   4.0216275282044286E-002
 Born           2   1.3415900094472860E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5058384019484805     
 Born           1   3.9613044400597278E-002
 Born           2   1.2334420450679548E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0157712781372350     
 Born           1   3.9613044400632860E-002
 Born           2   1.2334420450479990E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4969414688779334     
 Born           1   3.9613044400588944E-002
 Born           2   1.2334420451269904E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5099328789501536     
 Born           1   4.0216275282053557E-002
 Born           2   1.3415900093597709E-004
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   161.99894119413730     
 Born           1   2.5629967658434439E-002
 Born           2   4.2023296661373134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   161.84688702656112     
 Born           1   4.0413445346655114E-002
 Born           2   1.3598095668984156E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5221644443622750     
 Born           1   3.9793995745999573E-002
 Born           2   1.2495606186487470E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4303910415976731     
 Born           1   3.9793995746070225E-002
 Born           2   1.2495606186686386E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0484658287275490     
 Born           1   3.9793995745998241E-002
 Born           2   1.2495606186579297E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5263013874025226     
 Born           1   4.0413445346687935E-002
 Born           2   1.3598095667312945E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8588452354902767     
 Born           1   3.9793995746049235E-002
 Born           2   1.2495606187334986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0484658287258704     
 Born           1   3.9793995746056257E-002
 Born           2   1.2495606187424801E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8587249442701932     
 Born           1   4.0413445346670976E-002
 Born           2   1.3598095667716829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5221644443624402     
 Born           1   3.9793995745993294E-002
 Born           2   1.2495606187639467E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0484658287283448     
 Born           1   3.9793995746055598E-002
 Born           2   1.2495606186440719E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4303910415972352     
 Born           1   3.9793995745998782E-002
 Born           2   1.2495606186059964E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5263013874027180     
 Born           1   4.0413445346685332E-002
 Born           2   1.3598095668047272E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.5780604639049     
 Born           1   2.5629967658434439E-002
 Born           2   4.2023296661373134E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   161.84688702656112     
 Born           1   4.0413445346655114E-002
 Born           2   1.3598095668984156E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5221644443622750     
 Born           1   3.9793995745999573E-002
 Born           2   1.2495606186487470E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4303910415976731     
 Born           1   3.9793995746070225E-002
 Born           2   1.2495606186686386E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0484658287275490     
 Born           1   3.9793995745998241E-002
 Born           2   1.2495606186579297E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5263013874025226     
 Born           1   4.0413445346687935E-002
 Born           2   1.3598095667312945E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8588452354902767     
 Born           1   3.9793995746049235E-002
 Born           2   1.2495606187334986E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0484658287258704     
 Born           1   3.9793995746056257E-002
 Born           2   1.2495606187424801E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8587249442701932     
 Born           1   4.0413445346670976E-002
 Born           2   1.3598095667716829E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5221644443624402     
 Born           1   3.9793995745993294E-002
 Born           2   1.2495606187639467E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0484658287283448     
 Born           1   3.9793995746055598E-002
 Born           2   1.2495606186440719E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4303910415972352     
 Born           1   3.9793995745998782E-002
 Born           2   1.2495606186059964E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5263013874027180     
 Born           1   4.0413445346685332E-002
 Born           2   1.3598095668047272E-004
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   181.18425481055272     
 Born           1   2.5634190461338694E-002
 Born           2   4.2416700041945055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   179.36900384138997     
 Born           1   4.0673005418940679E-002
 Born           2   1.3820098851227420E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5446099313539943     
 Born           1   4.0034248025614116E-002
 Born           2   1.2692337738054441E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584593596486405     
 Born           1   4.0034248025665783E-002
 Born           2   1.2692337736742551E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0934092650507612     
 Born           1   4.0034248025607969E-002
 Born           2   1.2692337737883435E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5487993370782895     
 Born           1   4.0673005418939839E-002
 Born           2   1.3820098850748108E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7149931628692094     
 Born           1   4.0034248025664264E-002
 Born           2   1.2692337736757534E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0934092650490541     
 Born           1   4.0034248025668975E-002
 Born           2   1.2692337736969390E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7148738009812252     
 Born           1   4.0673005418950303E-002
 Born           2   1.3820098850164580E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5446099313541541     
 Born           1   4.0034248025617350E-002
 Born           2   1.2692337736668871E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0934092650515765     
 Born           1   4.0034248025649352E-002
 Born           2   1.2692337739590880E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3584593596482204     
 Born           1   4.0034248025612180E-002
 Born           2   1.2692337737652508E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5487993370784814     
 Born           1   4.0673005418939513E-002
 Born           2   1.3820098849908410E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1097.2090861411436     
 Born           1   2.5634190461338694E-002
 Born           2   4.2416700041945055E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   179.36900384138997     
 Born           1   4.0673005418940679E-002
 Born           2   1.3820098851227420E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5446099313539943     
 Born           1   4.0034248025614116E-002
 Born           2   1.2692337738054441E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3584593596486405     
 Born           1   4.0034248025665783E-002
 Born           2   1.2692337736742551E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.0934092650507612     
 Born           1   4.0034248025607969E-002
 Born           2   1.2692337737883435E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5487993370782895     
 Born           1   4.0673005418939839E-002
 Born           2   1.3820098850748108E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.7149931628692094     
 Born           1   4.0034248025664264E-002
 Born           2   1.2692337736757534E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.0934092650490541     
 Born           1   4.0034248025668975E-002
 Born           2   1.2692337736969390E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.7148738009812252     
 Born           1   4.0673005418950303E-002
 Born           2   1.3820098850164580E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5446099313541541     
 Born           1   4.0034248025617350E-002
 Born           2   1.2692337736668871E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.0934092650515765     
 Born           1   4.0034248025649352E-002
 Born           2   1.2692337739590880E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3584593596482204     
 Born           1   4.0034248025612180E-002
 Born           2   1.2692337737652508E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5487993370784814     
 Born           1   4.0673005418939513E-002
 Born           2   1.3820098849908410E-004
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   204.95604993595714     
 Born           1   2.5557462050655892E-002
 Born           2   4.2731978097924025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   200.87917185246690     
 Born           1   4.1008238664878932E-002
 Born           2   1.4087856218327686E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5746156206952113     
 Born           1   4.0346719009045476E-002
 Born           2   1.2929990974471490E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2822391051769095     
 Born           1   4.0346719009092903E-002
 Born           2   1.2929990975097896E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1534847363429996     
 Born           1   4.0346719009046690E-002
 Born           2   1.2929990974835148E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5788691194583055     
 Born           1   4.1008238664890027E-002
 Born           2   1.4087856217459200E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5625647254859327     
 Born           1   4.0346719009086353E-002
 Born           2   1.2929990974979661E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1534847363412837     
 Born           1   4.0346719009105837E-002
 Born           2   1.2929990973726085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5624463524927030     
 Born           1   4.1008238664883269E-002
 Born           2   1.4087856217390296E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5746156206953810     
 Born           1   4.0346719009062268E-002
 Born           2   1.2929990972078995E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1534847363438328     
 Born           1   4.0346719009109126E-002
 Born           2   1.2929990972857078E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2822391051764974     
 Born           1   4.0346719009043741E-002
 Born           2   1.2929990974411339E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5788691194585018     
 Born           1   4.1008238664878030E-002
 Born           2   1.4087856218495296E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1076.3259591325116     
 Born           1   2.5557462050655892E-002
 Born           2   4.2731978097924025E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   200.87917185246690     
 Born           1   4.1008238664878932E-002
 Born           2   1.4087856218327686E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5746156206952113     
 Born           1   4.0346719009045476E-002
 Born           2   1.2929990974471490E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2822391051769095     
 Born           1   4.0346719009092903E-002
 Born           2   1.2929990975097896E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.1534847363429996     
 Born           1   4.0346719009046690E-002
 Born           2   1.2929990974835148E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5788691194583055     
 Born           1   4.1008238664890027E-002
 Born           2   1.4087856217459200E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5625647254859327     
 Born           1   4.0346719009086353E-002
 Born           2   1.2929990974979661E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.1534847363412837     
 Born           1   4.0346719009105837E-002
 Born           2   1.2929990973726085E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5624463524927030     
 Born           1   4.1008238664883269E-002
 Born           2   1.4087856217390296E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5746156206953810     
 Born           1   4.0346719009062268E-002
 Born           2   1.2929990972078995E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.1534847363438328     
 Born           1   4.0346719009109126E-002
 Born           2   1.2929990972857078E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2822391051764974     
 Born           1   4.0346719009043741E-002
 Born           2   1.2929990974411339E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5788691194585018     
 Born           1   4.1008238664878030E-002
 Born           2   1.4087856218495296E-004
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   233.58719768199032     
 Born           1   2.5319304261981392E-002
 Born           2   4.2827074177629054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   226.63680066459736     
 Born           1   4.1433487281337063E-002
 Born           2   1.4408062732230780E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6137255558715999     
 Born           1   4.0745327148720457E-002
 Born           2   1.3214606588036299E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2026737885619143     
 Born           1   4.0745327148770299E-002
 Born           2   1.3214606590160636E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2317821411753318     
 Born           1   4.0745327148719382E-002
 Born           2   1.3214606589303835E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6180565896485941     
 Born           1   4.1433487281333656E-002
 Born           2   1.4408062733201047E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4034468700830072     
 Born           1   4.0745327148756630E-002
 Born           2   1.3214606590238550E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2317821411735839     
 Born           1   4.0745327148767510E-002
 Born           2   1.3214606589193273E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4033295370379282     
 Born           1   4.1433487281327966E-002
 Born           2   1.4408062733908188E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6137255558717687     
 Born           1   4.0745327148690669E-002
 Born           2   1.3214606591023114E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2317821411761862     
 Born           1   4.0745327148777551E-002
 Born           2   1.3214606589081768E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2026737885615191     
 Born           1   4.0745327148715905E-002
 Born           2   1.3214606588637855E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6180565896487904     
 Born           1   4.1433487281340491E-002
 Born           2   1.4408062733230903E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1048.4425902652135     
 Born           1   2.5319304261981392E-002
 Born           2   4.2827074177629054E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   226.63680066459736     
 Born           1   4.1433487281337063E-002
 Born           2   1.4408062732230780E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6137255558715999     
 Born           1   4.0745327148720457E-002
 Born           2   1.3214606588036299E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2026737885619143     
 Born           1   4.0745327148770299E-002
 Born           2   1.3214606590160636E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.2317821411753318     
 Born           1   4.0745327148719382E-002
 Born           2   1.3214606589303835E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6180565896485941     
 Born           1   4.1433487281333656E-002
 Born           2   1.4408062733201047E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4034468700830072     
 Born           1   4.0745327148756630E-002
 Born           2   1.3214606590238550E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.2317821411735839     
 Born           1   4.0745327148767510E-002
 Born           2   1.3214606589193273E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4033295370379282     
 Born           1   4.1433487281327966E-002
 Born           2   1.4408062733908188E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6137255558717687     
 Born           1   4.0745327148690669E-002
 Born           2   1.3214606591023114E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.2317821411761862     
 Born           1   4.0745327148777551E-002
 Born           2   1.3214606589081768E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2026737885615191     
 Born           1   4.0745327148715905E-002
 Born           2   1.3214606588637855E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6180565896487904     
 Born           1   4.1433487281340491E-002
 Born           2   1.4408062733230903E-004
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   266.62007844084189     
 Born           1   2.4798219511152655E-002
 Born           2   4.2476322795492970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   256.26166241936596     
 Born           1   4.1963514684544893E-002
 Born           2   1.4787989598230510E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6635141858954823     
 Born           1   4.1244359552874636E-002
 Born           2   1.3552729306748795E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1203978618240056     
 Born           1   4.1244359552937634E-002
 Born           2   1.3552729303927436E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3314523078369529     
 Born           1   4.1244359552877606E-002
 Born           2   1.3552729306112718E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6679381269525742     
 Born           1   4.1963514684545102E-002
 Born           2   1.4787989597361885E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2389085554085657     
 Born           1   4.1244359552923028E-002
 Born           2   1.3552729304712287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3314523078351712     
 Born           1   4.1244359552935414E-002
 Born           2   1.3552729303153234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2387923131557503     
 Born           1   4.1963514684547835E-002
 Born           2   1.4787989597101907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6635141858956581     
 Born           1   4.1244359552877398E-002
 Born           2   1.3552729303049170E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3314523078378198     
 Born           1   4.1244359552937475E-002
 Born           2   1.3552729305169102E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1203978618236157     
 Born           1   4.1244359552864450E-002
 Born           2   1.3552729305357772E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6679381269527678     
 Born           1   4.1963514684546711E-002
 Born           2   1.4787989597737068E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.0272592718139     
 Born           1   2.4798219511152655E-002
 Born           2   4.2476322795492970E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   256.26166241936596     
 Born           1   4.1963514684544893E-002
 Born           2   1.4787989598230510E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.6635141858954823     
 Born           1   4.1244359552874636E-002
 Born           2   1.3552729306748795E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1203978618240056     
 Born           1   4.1244359552937634E-002
 Born           2   1.3552729303927436E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.3314523078369529     
 Born           1   4.1244359552877606E-002
 Born           2   1.3552729306112718E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.6679381269525742     
 Born           1   4.1963514684545102E-002
 Born           2   1.4787989597361885E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.2389085554085657     
 Born           1   4.1244359552923028E-002
 Born           2   1.3552729304712287E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.3314523078351712     
 Born           1   4.1244359552935414E-002
 Born           2   1.3552729303153234E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.2387923131557503     
 Born           1   4.1963514684547835E-002
 Born           2   1.4787989597101907E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.6635141858956581     
 Born           1   4.1244359552877398E-002
 Born           2   1.3552729303049170E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.3314523078378198     
 Born           1   4.1244359552937475E-002
 Born           2   1.3552729305169102E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1203978618236157     
 Born           1   4.1244359552864450E-002
 Born           2   1.3552729305357772E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.6679381269527678     
 Born           1   4.1963514684546711E-002
 Born           2   1.4787989597737068E-004
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   302.27903764453794     
 Born           1   2.3843577993673811E-002
 Born           2   4.1381233227391415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   288.21269372910496     
 Born           1   4.2612340372499870E-002
 Born           2   1.5235097780076892E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7254563085472165     
 Born           1   4.1857325147336220E-002
 Born           2   1.3951052083769987E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0973820043217817     
 Born           1   4.1857325147398060E-002
 Born           2   1.3951052085881758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4554467599977308     
 Born           1   4.1857325147337199E-002
 Born           2   1.3951052084649096E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7299904572938045     
 Born           1   4.2612340372478394E-002
 Born           2   1.5235097782136811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1988977733378832     
 Born           1   4.1857325147392717E-002
 Born           2   1.3951052086683713E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4554467599958993     
 Born           1   4.1857325147389914E-002
 Born           2   1.3951052085960536E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1945880493407905     
 Born           1   4.2612340372487761E-002
 Born           2   1.5235097781983320E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7254563085473853     
 Born           1   4.1857325147300860E-002
 Born           2   1.3951052086875305E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4554467599986314     
 Born           1   4.1857325147384841E-002
 Born           2   1.3951052087158693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0973820043203659     
 Born           1   4.1857325147319657E-002
 Born           2   1.3951052085921697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7299904572940017     
 Born           1   4.2612340372489094E-002
 Born           2   1.5235097781825425E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   957.20416610617951     
 Born           1   2.3843577993673811E-002
 Born           2   4.1381233227391415E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   288.21269372910496     
 Born           1   4.2612340372499870E-002
 Born           2   1.5235097780076892E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7254563085472165     
 Born           1   4.1857325147336220E-002
 Born           2   1.3951052083769987E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.0973820043217817     
 Born           1   4.1857325147398060E-002
 Born           2   1.3951052085881758E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4554467599977308     
 Born           1   4.1857325147337199E-002
 Born           2   1.3951052084649096E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7299904572938045     
 Born           1   4.2612340372478394E-002
 Born           2   1.5235097782136811E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.1988977733378832     
 Born           1   4.1857325147392717E-002
 Born           2   1.3951052086683713E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4554467599958993     
 Born           1   4.1857325147389914E-002
 Born           2   1.3951052085960536E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.1945880493407905     
 Born           1   4.2612340372487761E-002
 Born           2   1.5235097781983320E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7254563085473853     
 Born           1   4.1857325147300860E-002
 Born           2   1.3951052086875305E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4554467599986314     
 Born           1   4.1857325147384841E-002
 Born           2   1.3951052087158693E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.0973820043203659     
 Born           1   4.1857325147319657E-002
 Born           2   1.3951052085921697E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7299904572940017     
 Born           1   4.2612340372489094E-002
 Born           2   1.5235097781825425E-004
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   337.24108611783913     
 Born           1   2.2330952809416462E-002
 Born           2   3.9259579627814805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   319.57658713866579     
 Born           1   4.3391201484935131E-002
 Born           2   1.5756278254839333E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8007029019750735     
 Born           1   4.2594957219322556E-002
 Born           2   1.4415721688975625E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1632194111190381     
 Born           1   4.2594957219399890E-002
 Born           2   1.4415721688716907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6060691539450467     
 Born           1   4.2594957219320231E-002
 Born           2   1.4415721689021253E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8053662588542965     
 Born           1   4.3391201484951937E-002
 Born           2   1.5756278254366364E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3307342517794893     
 Born           1   4.2594957219402096E-002
 Born           2   1.4415721688511366E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6060691539431815     
 Born           1   4.2594957219406079E-002
 Born           2   1.4415721688902864E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3262708744086549     
 Born           1   4.3391201484949626E-002
 Born           2   1.5756278254094066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8007029019752432     
 Born           1   4.2594957219339320E-002
 Born           2   1.4415721689384873E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6060691539459881     
 Born           1   4.2594957219399855E-002
 Born           2   1.4415721688147457E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1632194111175576     
 Born           1   4.2594957219322702E-002
 Born           2   1.4415721689559608E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8053662588545043     
 Born           1   4.3391201484947711E-002
 Born           2   1.5756278254669583E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   887.87759071370010     
 Born           1   2.2330952809416462E-002
 Born           2   3.9259579627814805E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   319.57658713866579     
 Born           1   4.3391201484935131E-002
 Born           2   1.5756278254839333E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8007029019750735     
 Born           1   4.2594957219322556E-002
 Born           2   1.4415721688975625E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1632194111190381     
 Born           1   4.2594957219399890E-002
 Born           2   1.4415721688716907E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.6060691539450467     
 Born           1   4.2594957219320231E-002
 Born           2   1.4415721689021253E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8053662588542965     
 Born           1   4.3391201484951937E-002
 Born           2   1.5756278254366364E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.3307342517794893     
 Born           1   4.2594957219402096E-002
 Born           2   1.4415721688511366E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.6060691539431815     
 Born           1   4.2594957219406079E-002
 Born           2   1.4415721688902864E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.3262708744086549     
 Born           1   4.3391201484949626E-002
 Born           2   1.5756278254094066E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8007029019752432     
 Born           1   4.2594957219339320E-002
 Born           2   1.4415721689384873E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.6060691539459881     
 Born           1   4.2594957219399855E-002
 Born           2   1.4415721688147457E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1632194111175576     
 Born           1   4.2594957219322702E-002
 Born           2   1.4415721689559608E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8053662588545043     
 Born           1   4.3391201484947711E-002
 Born           2   1.5756278254669583E-004
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   367.16530945485692     
 Born           1   2.0259148956063500E-002
 Born           2   3.6022028510196267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   346.60891244698456     
 Born           1   4.4305144398619496E-002
 Born           2   1.6356478559244902E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8897102066743381     
 Born           1   4.3461884596316426E-002
 Born           2   1.4951088900364909E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2410512335739021     
 Born           1   4.3461884596384753E-002
 Born           2   1.4951088901727182E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7842330467794945     
 Born           1   4.3461884596320138E-002
 Born           2   1.4951088900741456E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8945228482923593     
 Born           1   4.4305144398633312E-002
 Born           2   1.6356478558532240E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4865831179698556     
 Born           1   4.3461884596372055E-002
 Born           2   1.4951088902468245E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7842330467775849     
 Born           1   4.3461884596383012E-002
 Born           2   1.4951088902661236E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4819432931938064     
 Born           1   4.4305144398619933E-002
 Born           2   1.6356478559463117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8897102066745246     
 Born           1   4.3461884596326376E-002
 Born           2   1.4951088901904008E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7842330467804715     
 Born           1   4.3461884596397285E-002
 Born           2   1.4951088901303324E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2410512335723487     
 Born           1   4.3461884596317460E-002
 Born           2   1.4951088900377015E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8945228482925671     
 Born           1   4.4305144398639522E-002
 Born           2   1.6356478558516912E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   804.80556986542297     
 Born           1   2.0259148956063500E-002
 Born           2   3.6022028510196267E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   346.60891244698456     
 Born           1   4.4305144398619496E-002
 Born           2   1.6356478559244902E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.8897102066743381     
 Born           1   4.3461884596316426E-002
 Born           2   1.4951088900364909E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2410512335739021     
 Born           1   4.3461884596384753E-002
 Born           2   1.4951088901727182E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.7842330467794945     
 Born           1   4.3461884596320138E-002
 Born           2   1.4951088900741456E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.8945228482923593     
 Born           1   4.4305144398633312E-002
 Born           2   1.6356478558532240E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.4865831179698556     
 Born           1   4.3461884596372055E-002
 Born           2   1.4951088902468245E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.7842330467775849     
 Born           1   4.3461884596383012E-002
 Born           2   1.4951088902661236E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.4819432931938064     
 Born           1   4.4305144398619933E-002
 Born           2   1.6356478559463117E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.8897102066745246     
 Born           1   4.3461884596326376E-002
 Born           2   1.4951088901904008E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.7842330467804715     
 Born           1   4.3461884596397285E-002
 Born           2   1.4951088901303324E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2410512335723487     
 Born           1   4.3461884596317460E-002
 Born           2   1.4951088900377015E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.8945228482925671     
 Born           1   4.4305144398639522E-002
 Born           2   1.6356478558516912E-004
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   388.83864028691579     
 Born           1   1.7815300039474728E-002
 Born           2   3.1914639065623763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   366.49877038591745     
 Born           1   4.5347636922101170E-002
 Born           2   1.7036394698944035E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9916583996489425     
 Born           1   4.4451384363546204E-002
 Born           2   1.5557615184413312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3301710033007987     
 Born           1   4.4451384363625952E-002
 Born           2   1.5557615183445252E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9882985952432737     
 Born           1   4.4451384363554468E-002
 Born           2   1.5557615183089843E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9966402054092507     
 Born           1   4.5347636922092399E-002
 Born           2   1.7036394701576359E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6650316842955011     
 Born           1   4.4451384363620963E-002
 Born           2   1.5557615183167255E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9882985952413037     
 Born           1   4.4451384363621206E-002
 Born           2   1.5557615183554811E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6601924859536332     
 Born           1   4.5347636922085634E-002
 Born           2   1.7036394700651502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9916583996491228     
 Born           1   4.4451384363552678E-002
 Born           2   1.5557615182979197E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9882985952442862     
 Born           1   4.4451384363640517E-002
 Born           2   1.5557615185522085E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3301710032991654     
 Born           1   4.4451384363559353E-002
 Born           2   1.5557615183347214E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9966402054094665     
 Born           1   4.5347636922093260E-002
 Born           2   1.7036394701095054E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   716.76583155087746     
 Born           1   1.7815300039474728E-002
 Born           2   3.1914639065623763E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   366.49877038591745     
 Born           1   4.5347636922101170E-002
 Born           2   1.7036394698944035E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9916583996489425     
 Born           1   4.4451384363546204E-002
 Born           2   1.5557615184413312E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.3301710033007987     
 Born           1   4.4451384363625952E-002
 Born           2   1.5557615183445252E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.9882985952432737     
 Born           1   4.4451384363554468E-002
 Born           2   1.5557615183089843E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9966402054092507     
 Born           1   4.5347636922092399E-002
 Born           2   1.7036394701576359E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.6650316842955011     
 Born           1   4.4451384363620963E-002
 Born           2   1.5557615183167255E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.9882985952413037     
 Born           1   4.4451384363621206E-002
 Born           2   1.5557615183554811E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.6601924859536332     
 Born           1   4.5347636922085634E-002
 Born           2   1.7036394700651502E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9916583996491228     
 Born           1   4.4451384363552678E-002
 Born           2   1.5557615182979197E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.9882985952442862     
 Born           1   4.4451384363640517E-002
 Born           2   1.5557615185522085E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.3301710032991654     
 Born           1   4.4451384363559353E-002
 Born           2   1.5557615183347214E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9966402054094665     
 Born           1   4.5347636922093260E-002
 Born           2   1.7036394701095054E-004
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   401.76425623444305     
 Born           1   1.5315987753225069E-002
 Born           2   2.7449186523589852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   378.83625388591099     
 Born           1   4.6492713860223876E-002
 Born           2   1.7788905250323104E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1036115823249819     
 Born           1   4.5537753856022350E-002
 Born           2   1.6228648061538897E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4280351140882503     
 Born           1   4.5537753856143018E-002
 Born           2   1.6228648059403303E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.212391549437411     
 Born           1   4.5537753856034535E-002
 Born           2   1.6228648061519736E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1087799789501904     
 Born           1   4.6492713860203885E-002
 Born           2   1.7788905251529794E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8609907321542014     
 Born           1   4.5537753856141040E-002
 Born           2   1.6228648059915367E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.212391549435354     
 Born           1   4.5537753856140950E-002
 Born           2   1.6228648059626643E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8559313725364195     
 Born           1   4.6492713860211671E-002
 Born           2   1.7788905251410792E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1036115823251675     
 Born           1   4.5537753856030726E-002
 Born           2   1.6228648062842322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.212391549438461     
 Born           1   4.5537753856113194E-002
 Born           2   1.6228648061739141E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4280351140865299     
 Born           1   4.5537753856029324E-002
 Born           2   1.6228648061660927E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1087799789503974     
 Born           1   4.6492713860209027E-002
 Born           2   1.7788905251384647E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.93552640604798     
 Born           1   1.5315987753225069E-002
 Born           2   2.7449186523589852E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   378.83625388591099     
 Born           1   4.6492713860223876E-002
 Born           2   1.7788905250323104E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1036115823249819     
 Born           1   4.5537753856022350E-002
 Born           2   1.6228648061538897E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4280351140882503     
 Born           1   4.5537753856143018E-002
 Born           2   1.6228648059403303E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.212391549437411     
 Born           1   4.5537753856034535E-002
 Born           2   1.6228648061519736E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1087799789501904     
 Born           1   4.6492713860203885E-002
 Born           2   1.7788905251529794E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8609907321542014     
 Born           1   4.5537753856141040E-002
 Born           2   1.6228648059915367E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.212391549435354     
 Born           1   4.5537753856140950E-002
 Born           2   1.6228648059626643E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8559313725364195     
 Born           1   4.6492713860211671E-002
 Born           2   1.7788905251410792E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1036115823251675     
 Born           1   4.5537753856030726E-002
 Born           2   1.6228648062842322E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.212391549438461     
 Born           1   4.5537753856113194E-002
 Born           2   1.6228648061739141E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4280351140865299     
 Born           1   4.5537753856029324E-002
 Born           2   1.6228648061660927E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1087799789503974     
 Born           1   4.6492713860209027E-002
 Born           2   1.7788905251384647E-004
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   407.83603500420918     
 Born           1   1.3059008579824156E-002
 Born           2   2.3154931592227512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.23074718737377     
 Born           1   4.7684967532299026E-002
 Born           2   1.8594194364278654E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2194604145947041     
 Born           1   4.6666625231950663E-002
 Born           2   1.6946025443103860E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5293431239717155     
 Born           1   4.6666625232040175E-002
 Born           2   1.6946025443577705E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.444287210520629     
 Born           1   4.6666625231935911E-002
 Born           2   1.6946025444477923E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2248268102515683     
 Born           1   4.7684967532302530E-002
 Born           2   1.8594194364655544E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0638536799449820     
 Born           1   4.6666625232040689E-002
 Born           2   1.6946025443667347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.444287210518521     
 Born           1   4.6666625232045858E-002
 Born           2   1.6946025442986186E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0585591905846314     
 Born           1   4.7684967532316505E-002
 Born           2   1.8594194364041287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2194604145948933     
 Born           1   4.6666625231960988E-002
 Born           2   1.6946025442237465E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.444287210521749     
 Born           1   4.6666625232045331E-002
 Born           2   1.6946025443652127E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5293431239698974     
 Born           1   4.6666625231949962E-002
 Born           2   1.6946025444109511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2248268102517850     
 Born           1   4.7684967532290290E-002
 Born           2   1.8594194365632470E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   567.83846732558902     
 Born           1   1.3059008579824156E-002
 Born           2   2.3154931592227512E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.23074718737377     
 Born           1   4.7684967532299026E-002
 Born           2   1.8594194364278654E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2194604145947041     
 Born           1   4.6666625231950663E-002
 Born           2   1.6946025443103860E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5293431239717155     
 Born           1   4.6666625232040175E-002
 Born           2   1.6946025443577705E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.444287210520629     
 Born           1   4.6666625231935911E-002
 Born           2   1.6946025444477923E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2248268102515683     
 Born           1   4.7684967532302530E-002
 Born           2   1.8594194364655544E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.0638536799449820     
 Born           1   4.6666625232040689E-002
 Born           2   1.6946025443667347E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.444287210518521     
 Born           1   4.6666625232045858E-002
 Born           2   1.6946025442986186E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.0585591905846314     
 Born           1   4.7684967532316505E-002
 Born           2   1.8594194364041287E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2194604145948933     
 Born           1   4.6666625231960988E-002
 Born           2   1.6946025442237465E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.444287210521749     
 Born           1   4.6666625232045331E-002
 Born           2   1.6946025443652127E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5293431239698974     
 Born           1   4.6666625231949962E-002
 Born           2   1.6946025444109511E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2248268102517850     
 Born           1   4.7684967532290290E-002
 Born           2   1.8594194365632470E-004
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   409.64729252314754     
 Born           1   1.1218211368152365E-002
 Born           2   1.9382928672693502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.77611095894133     
 Born           1   4.8829866431118724E-002
 Born           2   1.9414394063883175E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3289257556935583     
 Born           1   4.7745665615216308E-002
 Born           2   1.7675272200788451E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6251698045054130     
 Born           1   4.7745665615303967E-002
 Born           2   1.7675272201953023E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.663416331139056     
 Born           1   4.7745665615224524E-002
 Born           2   1.7675272200979829E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3344905927784314     
 Born           1   4.8829866431113429E-002
 Born           2   1.9414394065404985E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2557590901508622     
 Born           1   4.7745665615304585E-002
 Born           2   1.7675272202201316E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.663416331136901     
 Born           1   4.7745665615308366E-002
 Born           2   1.7675272201648991E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2502255478704569     
 Born           1   4.8829866431110709E-002
 Born           2   1.9414394065342752E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3289257556937493     
 Born           1   4.7745665615217807E-002
 Born           2   1.7675272201155863E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.663416331140223     
 Born           1   4.7745665615319233E-002
 Born           2   1.7675272200348433E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6251698045034999     
 Born           1   4.7745665615214684E-002
 Born           2   1.7675272201019611E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3344905927786614     
 Born           1   4.8829866431107677E-002
 Born           2   1.9414394065670249E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   518.66418532613216     
 Born           1   1.1218211368152365E-002
 Born           2   1.9382928672693502E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.77611095894133     
 Born           1   4.8829866431118724E-002
 Born           2   1.9414394063883175E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3289257556935583     
 Born           1   4.7745665615216308E-002
 Born           2   1.7675272200788451E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6251698045054130     
 Born           1   4.7745665615303967E-002
 Born           2   1.7675272201953023E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.663416331139056     
 Born           1   4.7745665615224524E-002
 Born           2   1.7675272200979829E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.3344905927784314     
 Born           1   4.8829866431113429E-002
 Born           2   1.9414394065404985E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.2557590901508622     
 Born           1   4.7745665615304585E-002
 Born           2   1.7675272202201316E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.663416331136901     
 Born           1   4.7745665615308366E-002
 Born           2   1.7675272201648991E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.2502255478704569     
 Born           1   4.8829866431110709E-002
 Born           2   1.9414394065342752E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3289257556937493     
 Born           1   4.7745665615217807E-002
 Born           2   1.7675272201155863E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.663416331140223     
 Born           1   4.7745665615319233E-002
 Born           2   1.7675272200348433E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6251698045034999     
 Born           1   4.7745665615214684E-002
 Born           2   1.7675272201019611E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.3344905927786614     
 Born           1   4.8829866431107677E-002
 Born           2   1.9414394065670249E-004
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   409.09667862127532     
 Born           1   9.8351121310956361E-003
 Born           2   1.6275567703658178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   387.84798620447032     
 Born           1   4.9790817159443078E-002
 Born           2   2.0190367404214590E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4173212504816464     
 Born           1   4.8641923856942833E-002
 Born           2   1.8362771845217100E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7027549788326217     
 Born           1   4.8641923857028417E-002
 Born           2   1.8362771847183878E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.840389585442589     
 Born           1   4.8641923856937254E-002
 Born           2   1.8362771846790912E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4230683558356612     
 Born           1   4.9790817159444126E-002
 Born           2   2.0190367404184615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4111693615075538     
 Born           1   4.8641923857029881E-002
 Born           2   1.8362771846361373E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.840389585440363     
 Born           1   4.8641923857023532E-002
 Born           2   1.8362771846484565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4054100340648965     
 Born           1   4.9790817159446860E-002
 Born           2   2.0190367403959331E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4173212504818453     
 Born           1   4.8641923856936956E-002
 Born           2   1.8362771846077306E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.840389585443802     
 Born           1   4.8641923857036681E-002
 Born           2   1.8362771846427959E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7027549788306260     
 Born           1   4.8641923856941389E-002
 Born           2   1.8362771845356477E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4230683558358894     
 Born           1   4.9790817159444757E-002
 Born           2   2.0190367404011658E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   484.16497970735202     
 Born           1   9.8351121310956361E-003
 Born           2   1.6275567703658178E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   387.84798620447032     
 Born           1   4.9790817159443078E-002
 Born           2   2.0190367404214590E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4173212504816464     
 Born           1   4.8641923856942833E-002
 Born           2   1.8362771845217100E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7027549788326217     
 Born           1   4.8641923857028417E-002
 Born           2   1.8362771847183878E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.840389585442589     
 Born           1   4.8641923856937254E-002
 Born           2   1.8362771846790912E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4230683558356612     
 Born           1   4.9790817159444126E-002
 Born           2   2.0190367404184615E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4111693615075538     
 Born           1   4.8641923857029881E-002
 Born           2   1.8362771846361373E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.840389585440363     
 Born           1   4.8641923857023532E-002
 Born           2   1.8362771846484565E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4054100340648965     
 Born           1   4.9790817159446860E-002
 Born           2   2.0190367403959331E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4173212504818453     
 Born           1   4.8641923856936956E-002
 Born           2   1.8362771846077306E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.840389585443802     
 Born           1   4.8641923857036681E-002
 Born           2   1.8362771846427959E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7027549788306260     
 Born           1   4.8641923856941389E-002
 Born           2   1.8362771845356477E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4230683558358894     
 Born           1   4.9790817159444757E-002
 Born           2   2.0190367404011658E-004
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   406.93525155096171     
 Born           1   8.8632618737514070E-003
 Born           2   1.3831671757446185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   385.81762650640820     
 Born           1   5.0403329318086221E-002
 Born           2   2.0845401993308338E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4671773226335638     
 Born           1   4.9195878444326845E-002
 Born           2   1.8939224100796755E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7469095228294274     
 Born           1   4.9195878444442329E-002
 Born           2   1.8939224099135039E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.940246838474360     
 Born           1   4.9195878444332639E-002
 Born           2   1.8939224100630379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4730695407396039     
 Born           1   5.0403329318092709E-002
 Born           2   2.0845401993744848E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4996837508197078     
 Born           1   4.9195878444427160E-002
 Born           2   1.8939224099450607E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.940246838472122     
 Born           1   4.9195878444450850E-002
 Born           2   1.8939224100298615E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4937341580907990     
 Born           1   5.0403329318090474E-002
 Born           2   2.0845401994605347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4671773226337592     
 Born           1   4.9195878444321176E-002
 Born           2   1.8939224100788805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.940246838475602     
 Born           1   4.9195878444436715E-002
 Born           2   1.8939224101119619E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7469095228273623     
 Born           1   4.9195878444322771E-002
 Born           2   1.8939224101307379E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4730695407398331     
 Born           1   5.0403329318092993E-002
 Born           2   2.0845401992489038E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.18014379811910     
 Born           1   8.8632618737514070E-003
 Born           2   1.3831671757446185E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   385.81762650640820     
 Born           1   5.0403329318086221E-002
 Born           2   2.0845401993308338E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4671773226335638     
 Born           1   4.9195878444326845E-002
 Born           2   1.8939224100796755E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7469095228294274     
 Born           1   4.9195878444442329E-002
 Born           2   1.8939224099135039E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.940246838474360     
 Born           1   4.9195878444332639E-002
 Born           2   1.8939224100630379E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4730695407396039     
 Born           1   5.0403329318092709E-002
 Born           2   2.0845401993744848E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4996837508197078     
 Born           1   4.9195878444427160E-002
 Born           2   1.8939224099450607E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.940246838472122     
 Born           1   4.9195878444450850E-002
 Born           2   1.8939224100298615E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4937341580907990     
 Born           1   5.0403329318090474E-002
 Born           2   2.0845401994605347E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4671773226337592     
 Born           1   4.9195878444321176E-002
 Born           2   1.8939224100788805E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.940246838475602     
 Born           1   4.9195878444436715E-002
 Born           2   1.8939224101119619E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7469095228273623     
 Born           1   4.9195878444322771E-002
 Born           2   1.8939224101307379E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4730695407398331     
 Born           1   5.0403329318092993E-002
 Born           2   2.0845401992489038E-004
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   402.97905045194477     
 Born           1   8.2169709554853511E-003
 Born           2   1.1978103867609930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   381.41638844253316     
 Born           1   5.0514527554670466E-002
 Born           2   2.1300509334329322E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4625653774783052     
 Born           1   4.9260092580171486E-002
 Born           2   1.9333595118344312E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7437685491311745     
 Born           1   4.9260092580269005E-002
 Born           2   1.9333595117795941E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.931110022326139     
 Born           1   4.9260092580181387E-002
 Born           2   1.9333595118401796E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4685446741148569     
 Born           1   5.0514527554664672E-002
 Born           2   2.1300509334093142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4935491521873203     
 Born           1   4.9260092580280128E-002
 Born           2   1.9333595117925357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.931110022323884     
 Born           1   4.9260092580272898E-002
 Born           2   1.9333595117190886E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4874676868214181     
 Born           1   5.0514527554670799E-002
 Born           2   2.1300509333673043E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4625653774785023     
 Born           1   4.9260092580189117E-002
 Born           2   1.9333595117213773E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.931110022327394     
 Born           1   4.9260092580275035E-002
 Born           2   1.9333595118125051E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7437685491290544     
 Born           1   4.9260092580174344E-002
 Born           2   1.9333595117809868E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4685446741150798     
 Born           1   5.0514527554674747E-002
 Born           2   2.1300509333762972E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   445.80631831125095     
 Born           1   8.2169709554853511E-003
 Born           2   1.1978103867609930E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   381.41638844253316     
 Born           1   5.0514527554670466E-002
 Born           2   2.1300509334329322E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.4625653774783052     
 Born           1   4.9260092580171486E-002
 Born           2   1.9333595118344312E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.7437685491311745     
 Born           1   4.9260092580269005E-002
 Born           2   1.9333595117795941E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.931110022326139     
 Born           1   4.9260092580181387E-002
 Born           2   1.9333595118401796E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4685446741148569     
 Born           1   5.0514527554664672E-002
 Born           2   2.1300509334093142E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.4935491521873203     
 Born           1   4.9260092580280128E-002
 Born           2   1.9333595117925357E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.931110022323884     
 Born           1   4.9260092580272898E-002
 Born           2   1.9333595117190886E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.4874676868214181     
 Born           1   5.0514527554670799E-002
 Born           2   2.1300509333673043E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.4625653774785023     
 Born           1   4.9260092580189117E-002
 Born           2   1.9333595117213773E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.931110022327394     
 Born           1   4.9260092580275035E-002
 Born           2   1.9333595118125051E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.7437685491290544     
 Born           1   4.9260092580174344E-002
 Born           2   1.9333595117809868E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4685446741150798     
 Born           1   5.0514527554674747E-002
 Born           2   2.1300509333762972E-004
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   396.63064683580541     
 Born           1   7.8059268033560053E-003
 Born           2   1.0615694314741718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   374.34294836447015     
 Born           1   5.0040929912194936E-002
 Born           2   2.1500023852158036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3952875849018698     
 Born           1   4.8755396138834894E-002
 Born           2   1.9496298409921818E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6861702382848494     
 Born           1   4.8755396138920951E-002
 Born           2   1.9496298410348782E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.796569819012134     
 Born           1   4.8755396138831029E-002
 Born           2   1.9496298410250315E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4012822678744836     
 Born           1   5.0040929912196781E-002
 Born           2   2.1500023851819545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3784252138650697     
 Born           1   4.8755396138930575E-002
 Born           2   1.9496298410363988E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.796569819009919     
 Born           1   4.8755396138925343E-002
 Born           2   1.9496298410173559E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3722863500049698     
 Born           1   5.0040929912195317E-002
 Born           2   2.1500023851720837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3952875849020652     
 Born           1   4.8755396138821287E-002
 Born           2   1.9496298410487652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.796569819013401     
 Born           1   4.8755396138922942E-002
 Born           2   1.9496298410967081E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6861702382827257     
 Born           1   4.8755396138833056E-002
 Born           2   1.9496298410204074E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4012822678747003     
 Born           1   5.0040929912194922E-002
 Born           2   2.1500023851773214E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   435.35758519973609     
 Born           1   7.8059268033560053E-003
 Born           2   1.0615694314741718E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   374.34294836447015     
 Born           1   5.0040929912194936E-002
 Born           2   2.1500023852158036E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.3952875849018698     
 Born           1   4.8755396138834894E-002
 Born           2   1.9496298409921818E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.6861702382848494     
 Born           1   4.8755396138920951E-002
 Born           2   1.9496298410348782E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.796569819012134     
 Born           1   4.8755396138831029E-002
 Born           2   1.9496298410250315E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.4012822678744836     
 Born           1   5.0040929912196781E-002
 Born           2   2.1500023851819545E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.3784252138650697     
 Born           1   4.8755396138930575E-002
 Born           2   1.9496298410363988E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.796569819009919     
 Born           1   4.8755396138925343E-002
 Born           2   1.9496298410173559E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.3722863500049698     
 Born           1   5.0040929912195317E-002
 Born           2   2.1500023851720837E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.3952875849020652     
 Born           1   4.8755396138821287E-002
 Born           2   1.9496298410487652E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.796569819013401     
 Born           1   4.8755396138922942E-002
 Born           2   1.9496298410967081E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.6861702382827257     
 Born           1   4.8755396138833056E-002
 Born           2   1.9496298410204074E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.4012822678747003     
 Born           1   5.0040929912194922E-002
 Born           2   2.1500023851773214E-004
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   387.47606729473569     
 Born           1   7.5536422693374752E-003
 Born           2   9.6427704752836882E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   364.76621580829948     
 Born           1   4.9014728497781351E-002
 Born           2   2.1435560600697234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2696930933272759     
 Born           1   4.7715518741139419E-002
 Born           2   1.9420739489224760E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5778481268007276     
 Born           1   4.7715518741242989E-002
 Born           2   1.9420739490311287E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.545324415198586     
 Born           1   4.7715518741142653E-002
 Born           2   1.9420739489316353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2756313600128388     
 Born           1   4.9014728497772102E-002
 Born           2   2.1435560600823557E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1617759571453909     
 Born           1   4.7715518741241164E-002
 Born           2   1.9420739489981489E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.545324415196442     
 Born           1   4.7715518741239360E-002
 Born           2   1.9420739489441904E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1556565309054427     
 Born           1   4.9014728497773684E-002
 Born           2   2.1435560601090691E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2696930933274757     
 Born           1   4.7715518741131370E-002
 Born           2   1.9420739489233414E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.545324415199840     
 Born           1   4.7715518741241809E-002
 Born           2   1.9420739488776326E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5778481267986209     
 Born           1   4.7715518741127512E-002
 Born           2   1.9420739489760448E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2756313600130582     
 Born           1   4.9014728497781268E-002
 Born           2   2.1435560601814187E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   428.01343096371659     
 Born           1   7.5536422693374752E-003
 Born           2   9.6427704752836882E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   364.76621580829948     
 Born           1   4.9014728497781351E-002
 Born           2   2.1435560600697234E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.2696930933272759     
 Born           1   4.7715518741139419E-002
 Born           2   1.9420739489224760E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.5778481268007276     
 Born           1   4.7715518741242989E-002
 Born           2   1.9420739490311287E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.545324415198586     
 Born           1   4.7715518741142653E-002
 Born           2   1.9420739489316353E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.2756313600128388     
 Born           1   4.9014728497772102E-002
 Born           2   2.1435560600823557E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   9.1617759571453909     
 Born           1   4.7715518741241164E-002
 Born           2   1.9420739489981489E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.545324415196442     
 Born           1   4.7715518741239360E-002
 Born           2   1.9420739489441904E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   9.1556565309054427     
 Born           1   4.9014728497773684E-002
 Born           2   2.1435560601090691E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.2696930933274757     
 Born           1   4.7715518741131370E-002
 Born           2   1.9420739489233414E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.545324415199840     
 Born           1   4.7715518741241809E-002
 Born           2   1.9420739488776326E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.5778481267986209     
 Born           1   4.7715518741127512E-002
 Born           2   1.9420739489760448E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.2756313600130582     
 Born           1   4.9014728497781268E-002
 Born           2   2.1435560601814187E-004
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   375.72202127910680     
 Born           1   7.4032164063045514E-003
 Born           2   8.9664665740560936E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   353.47761125923716     
 Born           1   4.7584860636912397E-002
 Born           2   2.1152232346734648E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1025579784765895     
 Born           1   4.6287515802554129E-002
 Born           2   1.9148696029817034E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4333385688900808     
 Born           1   4.6287515802656318E-002
 Born           2   1.9148696031269058E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.210940576513156     
 Born           1   4.6287515802555787E-002
 Born           2   1.9148696029015072E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1083826402104497     
 Born           1   4.7584860636909726E-002
 Born           2   2.1152232346700913E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8726866309071362     
 Born           1   4.6287515802639519E-002
 Born           2   1.9148696031110916E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.210940576511105     
 Born           1   4.6287515802652120E-002
 Born           2   1.9148696030805152E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8666503275067381     
 Born           1   4.7584860636907929E-002
 Born           2   2.1152232347006569E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1025579784767734     
 Born           1   4.6287515802552623E-002
 Born           2   1.9148696030062018E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   10.210940576514369     
 Born           1   4.6287515802630283E-002
 Born           2   1.9148696031565806E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4333385688879927     
 Born           1   4.6287515802553421E-002
 Born           2   1.9148696029751118E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1083826402106585     
 Born           1   4.7584860636913924E-002
 Born           2   2.1152232346675985E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   422.65830999878989     
 Born           1   7.4032164063045514E-003
 Born           2   8.9664665740560936E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   353.47761125923716     
 Born           1   4.7584860636912397E-002
 Born           2   2.1152232346734648E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   5.1025579784765895     
 Born           1   4.6287515802554129E-002
 Born           2   1.9148696029817034E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.4333385688900808     
 Born           1   4.6287515802656318E-002
 Born           2   1.9148696031269058E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   10.210940576513156     
 Born           1   4.6287515802555787E-002
 Born           2   1.9148696029015072E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   5.1083826402104497     
 Born           1   4.7584860636909726E-002
 Born           2   2.1152232346700913E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.8726866309071362     
 Born           1   4.6287515802639519E-002
 Born           2   1.9148696031110916E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   10.210940576511105     
 Born           1   4.6287515802652120E-002
 Born           2   1.9148696030805152E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.8666503275067381     
 Born           1   4.7584860636907929E-002
 Born           2   2.1152232347006569E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   5.1025579784767734     
 Born           1   4.6287515802552623E-002
 Born           2   1.9148696030062018E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   10.210940576514369     
 Born           1   4.6287515802630283E-002
 Born           2   1.9148696031565806E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.4333385688879927     
 Born           1   4.6287515802553421E-002
 Born           2   1.9148696029751118E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   5.1083826402106585     
 Born           1   4.7584860636913924E-002
 Born           2   2.1152232346675985E-004
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   362.26841617842888     
 Born           1   7.3157658914548779E-003
 Born           2   8.5082083100580802E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   341.67785719665818     
 Born           1   4.5969465864210898E-002
 Born           2   2.0732385957107234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9177975519703336     
 Born           1   4.4685021901921085E-002
 Born           2   1.8755380824944030E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2733956602556011     
 Born           1   4.4685021902027042E-002
 Born           2   1.8755380825771596E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8412732838205113     
 Born           1   4.4685021901919177E-002
 Born           2   1.8755380824954463E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9234757775486164     
 Born           1   4.5969465864217102E-002
 Born           2   2.0732385957226502E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5526889508930584     
 Born           1   4.4685021902033266E-002
 Born           2   1.8755380824996449E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8412732838185608     
 Born           1   4.4685021902028811E-002
 Born           2   1.8755380825120986E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5467754997457845     
 Born           1   4.5969465864218510E-002
 Born           2   2.0732385957275982E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9177975519705077     
 Born           1   4.4685021901921161E-002
 Born           2   1.8755380824994269E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8412732838216801     
 Born           1   4.4685021902039941E-002
 Born           2   1.8755380824958697E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2733956602535814     
 Born           1   4.4685021901920585E-002
 Born           2   1.8755380825439961E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9234757775488127     
 Born           1   4.5969465864217005E-002
 Born           2   2.0732385957135665E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   418.64515809303697     
 Born           1   7.3157658914548779E-003
 Born           2   8.5082083100580802E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   341.67785719665818     
 Born           1   4.5969465864210898E-002
 Born           2   2.0732385957107234E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.9177975519703336     
 Born           1   4.4685021901921085E-002
 Born           2   1.8755380824944030E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.2733956602556011     
 Born           1   4.4685021902027042E-002
 Born           2   1.8755380825771596E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.8412732838205113     
 Born           1   4.4685021901919177E-002
 Born           2   1.8755380824954463E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.9234757775486164     
 Born           1   4.5969465864217102E-002
 Born           2   2.0732385957226502E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.5526889508930584     
 Born           1   4.4685021902033266E-002
 Born           2   1.8755380824996449E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.8412732838185608     
 Born           1   4.4685021902028811E-002
 Born           2   1.8755380825120986E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.5467754997457845     
 Born           1   4.5969465864218510E-002
 Born           2   2.0732385957275982E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.9177975519705077     
 Born           1   4.4685021901921161E-002
 Born           2   1.8755380824994269E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.8412732838216801     
 Born           1   4.4685021902039941E-002
 Born           2   1.8755380824958697E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.2733956602535814     
 Born           1   4.4685021901920585E-002
 Born           2   1.8755380825439961E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.9234757775488127     
 Born           1   4.5969465864217005E-002
 Born           2   2.0732385957135665E-004
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   348.42484251978300     
 Born           1   7.2661892579103191E-003
 Born           2   8.2058009464087909E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   330.61686288634826     
 Born           1   4.4391929593379925E-002
 Born           2   2.0268685978984676E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7395604651752281     
 Born           1   4.3125906183385285E-002
 Born           2   1.8325003652443347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1189929615620979     
 Born           1   4.3125906183492983E-002
 Born           2   1.8325003652393073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4846463194129385     
 Born           1   4.3125906183384945E-002
 Born           2   1.8325003652614296E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7450859028560179     
 Born           1   4.4391929593370946E-002
 Born           2   2.0268685980356972E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2437567854937406     
 Born           1   4.3125906183492775E-002
 Born           2   1.8325003653082419E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4846463194110466     
 Born           1   4.3125906183494725E-002
 Born           2   1.8325003652943368E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2379789461141844     
 Born           1   4.4391929593382021E-002
 Born           2   2.0268685979371473E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7395604651754031     
 Born           1   4.3125906183385548E-002
 Born           2   1.8325003652208910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4846463194141126     
 Born           1   4.3125906183490027E-002
 Born           2   1.8325003652802446E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1189929615601235     
 Born           1   4.3125906183390739E-002
 Born           2   1.8325003652196347E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7450859028562125     
 Born           1   4.4391929593376900E-002
 Born           2   2.0268685979328701E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   415.61836088490674     
 Born           1   7.2661892579103191E-003
 Born           2   8.2058009464087909E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   330.61686288634826     
 Born           1   4.4391929593379925E-002
 Born           2   2.0268685978984676E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.7395604651752281     
 Born           1   4.3125906183385285E-002
 Born           2   1.8325003652443347E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   4.1189929615620979     
 Born           1   4.3125906183492983E-002
 Born           2   1.8325003652393073E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.4846463194129385     
 Born           1   4.3125906183384945E-002
 Born           2   1.8325003652614296E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.7450859028560179     
 Born           1   4.4391929593370946E-002
 Born           2   2.0268685980356972E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   8.2437567854937406     
 Born           1   4.3125906183492775E-002
 Born           2   1.8325003653082419E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.4846463194110466     
 Born           1   4.3125906183494725E-002
 Born           2   1.8325003652943368E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   8.2379789461141844     
 Born           1   4.4391929593382021E-002
 Born           2   2.0268685979371473E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.7395604651754031     
 Born           1   4.3125906183385548E-002
 Born           2   1.8325003652208910E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.4846463194141126     
 Born           1   4.3125906183490027E-002
 Born           2   1.8325003652802446E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   4.1189929615601235     
 Born           1   4.3125906183390739E-002
 Born           2   1.8325003652196347E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.7450859028562125     
 Born           1   4.4391929593376900E-002
 Born           2   2.0268685979328701E-004
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   335.50799136683156     
 Born           1   7.2389273183794609E-003
 Born           2   8.0130598086095921E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   321.32425101251806     
 Born           1   4.3035584070882898E-002
 Born           2   1.9842323137259955E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5874505986003200     
 Born           1   4.1788409576033657E-002
 Born           2   1.7931109964790389E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9871676896829054     
 Born           1   4.1788409576140377E-002
 Born           2   1.7931109963490295E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1802901431929413     
 Born           1   4.1788409576037570E-002
 Born           2   1.7931109964479722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5928395954753212     
 Born           1   4.3035584070875078E-002
 Born           2   1.9842323138108319E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9799881879765779     
 Born           1   4.1788409576141675E-002
 Born           2   1.7931109963711345E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1802901431910993     
 Born           1   4.1788409576138920E-002
 Born           2   1.7931109963466096E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9743350520480121     
 Born           1   4.3035584070873878E-002
 Born           2   1.9842323138281005E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5874505986004959     
 Born           1   4.1788409576033268E-002
 Born           2   1.7931109964973243E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1802901431940818     
 Born           1   4.1788409576134958E-002
 Born           2   1.7931109963712310E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9871676896809807     
 Born           1   4.1788409576038091E-002
 Born           2   1.7931109964683276E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5928395954755104     
 Born           1   4.3035584070871886E-002
 Born           2   1.9842323137949923E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   413.39454319046683     
 Born           1   7.2389273183794609E-003
 Born           2   8.0130598086095921E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   321.32425101251806     
 Born           1   4.3035584070882898E-002
 Born           2   1.9842323137259955E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.5874505986003200     
 Born           1   4.1788409576033657E-002
 Born           2   1.7931109964790389E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.9871676896829054     
 Born           1   4.1788409576140377E-002
 Born           2   1.7931109963490295E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   9.1802901431929413     
 Born           1   4.1788409576037570E-002
 Born           2   1.7931109964479722E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.5928395954753212     
 Born           1   4.3035584070875078E-002
 Born           2   1.9842323138108319E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.9799881879765779     
 Born           1   4.1788409576141675E-002
 Born           2   1.7931109963711345E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   9.1802901431910993     
 Born           1   4.1788409576138920E-002
 Born           2   1.7931109963466096E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.9743350520480121     
 Born           1   4.3035584070873878E-002
 Born           2   1.9842323138281005E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.5874505986004959     
 Born           1   4.1788409576033268E-002
 Born           2   1.7931109964973243E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   9.1802901431940818     
 Born           1   4.1788409576134958E-002
 Born           2   1.7931109963712310E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.9871676896809807     
 Born           1   4.1788409576038091E-002
 Born           2   1.7931109964683276E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.5928395954755104     
 Born           1   4.3035584070871886E-002
 Born           2   1.9842323137949923E-004
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   324.56075301369509     
 Born           1   7.2246894459208170E-003
 Born           2   7.8979237316886734E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   314.51350030213251     
 Born           1   4.2028122171344190E-002
 Born           2   1.9513112186919353E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4749834415851844     
 Born           1   4.0796315332869433E-002
 Born           2   1.7627741960757820E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8896729499706857     
 Born           1   4.0796315332970949E-002
 Born           2   1.7627741961076217E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9552521709691124     
 Born           1   4.0796315332870647E-002
 Born           2   1.7627741960731907E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4802687818489213     
 Born           1   4.2028122171344655E-002
 Born           2   1.9513112186661565E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7849069058615195     
 Born           1   4.0796315332971962E-002
 Born           2   1.7627741960798076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9552521709673361     
 Born           1   4.0796315332971726E-002
 Born           2   1.7627741960791652E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7793500857028368     
 Born           1   4.2028122171347229E-002
 Born           2   1.9513112185952453E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4749834415853469     
 Born           1   4.0796315332870994E-002
 Born           2   1.7627741960561354E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9552521709702138     
 Born           1   4.0796315332970103E-002
 Born           2   1.7627741960761769E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8896729499688005     
 Born           1   4.0796315332870280E-002
 Born           2   1.7627741960794430E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4802687818491034     
 Born           1   4.2028122171344197E-002
 Born           2   1.9513112186525641E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.88634390916746     
 Born           1   7.2246894459208170E-003
 Born           2   7.8979237316886734E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   314.51350030213251     
 Born           1   4.2028122171344190E-002
 Born           2   1.9513112186919353E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4749834415851844     
 Born           1   4.0796315332869433E-002
 Born           2   1.7627741960757820E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8896729499706857     
 Born           1   4.0796315332970949E-002
 Born           2   1.7627741961076217E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.9552521709691124     
 Born           1   4.0796315332870647E-002
 Born           2   1.7627741960731907E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4802687818489213     
 Born           1   4.2028122171344655E-002
 Born           2   1.9513112186661565E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.7849069058615195     
 Born           1   4.0796315332971962E-002
 Born           2   1.7627741960798076E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.9552521709673361     
 Born           1   4.0796315332971726E-002
 Born           2   1.7627741960791652E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.7793500857028368     
 Born           1   4.2028122171347229E-002
 Born           2   1.9513112185952453E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4749834415853469     
 Born           1   4.0796315332870994E-002
 Born           2   1.7627741960561354E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.9552521709702138     
 Born           1   4.0796315332970103E-002
 Born           2   1.7627741960761769E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8896729499688005     
 Born           1   4.0796315332870280E-002
 Born           2   1.7627741960794430E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4802687818491034     
 Born           1   4.2028122171344197E-002
 Born           2   1.9513112186525641E-004
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   316.26522541594426     
 Born           1   7.2182399729676444E-003
 Born           2   7.8400779462779276E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   310.60832081836071     
 Born           1   4.1446246945317185E-002
 Born           2   1.9318882360648806E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4101957762735244     
 Born           1   4.0223764072477554E-002
 Born           2   1.7449001376901142E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8335018265381020     
 Born           1   4.0223764072581311E-002
 Born           2   1.7449001376166517E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8256162113193533     
 Born           1   4.0223764072481225E-002
 Born           2   1.7449001376650439E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4154204883955863     
 Born           1   4.1446246945318926E-002
 Born           2   1.9318882361553979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6725102868828010     
 Born           1   4.0223764072584670E-002
 Born           2   1.7449001376096876E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8256162113175947     
 Born           1   4.0223764072587063E-002
 Born           2   1.7449001376747402E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6670103070564721     
 Born           1   4.1446246945320696E-002
 Born           2   1.9318882360751073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4101957762736834     
 Born           1   4.0223764072481037E-002
 Born           2   1.7449001376022738E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8256162113204617     
 Born           1   4.0223764072571513E-002
 Born           2   1.7449001376831824E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8335018265362226     
 Born           1   4.0223764072483709E-002
 Born           2   1.7449001376206358E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4154204883957551     
 Born           1   4.1446246945319842E-002
 Born           2   1.9318882361134160E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   411.05592399782586     
 Born           1   7.2182399729676444E-003
 Born           2   7.8400779462779276E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   310.60832081836071     
 Born           1   4.1446246945317185E-002
 Born           2   1.9318882360648806E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.4101957762735244     
 Born           1   4.0223764072477554E-002
 Born           2   1.7449001376901142E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.8335018265381020     
 Born           1   4.0223764072581311E-002
 Born           2   1.7449001376166517E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.8256162113193533     
 Born           1   4.0223764072481225E-002
 Born           2   1.7449001376650439E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.4154204883955863     
 Born           1   4.1446246945318926E-002
 Born           2   1.9318882361553979E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.6725102868828010     
 Born           1   4.0223764072584670E-002
 Born           2   1.7449001376096876E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.8256162113175947     
 Born           1   4.0223764072587063E-002
 Born           2   1.7449001376747402E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.6670103070564721     
 Born           1   4.1446246945320696E-002
 Born           2   1.9318882360751073E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.4101957762736834     
 Born           1   4.0223764072481037E-002
 Born           2   1.7449001376022738E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.8256162113204617     
 Born           1   4.0223764072571513E-002
 Born           2   1.7449001376831824E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.8335018265362226     
 Born           1   4.0223764072483709E-002
 Born           2   1.7449001376206358E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.4154204883957551     
 Born           1   4.1446246945319842E-002
 Born           2   1.9318882361134160E-004
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   316.66024155650996     
 Born           1   7.2022380073059195E-003
 Born           2   7.6613814409305585E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   295.50100429468466     
 Born           1   3.9171808619578238E-002
 Born           2   1.8535782079562318E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1579503307388093     
 Born           1   3.7988404429748865E-002
 Born           2   1.6729733555065349E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6147543438764083     
 Born           1   3.7988404429849090E-002
 Born           2   1.6729733555386910E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3208838535128891     
 Born           1   3.7988404429749607E-002
 Born           2   1.6729733555393480E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1629335794421012     
 Born           1   3.9171808619576559E-002
 Born           2   1.8535782079165722E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2347948441629617     
 Born           1   3.7988404429848188E-002
 Born           2   1.6729733554769340E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3208838535112335     
 Born           1   3.7988404429853066E-002
 Born           2   1.6729733555504274E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2295241826414323     
 Born           1   3.9171808619577475E-002
 Born           2   1.8535782079698445E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1579503307389540     
 Born           1   3.7988404429752633E-002
 Born           2   1.6729733555142479E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3208838535139531     
 Born           1   3.7988404429849361E-002
 Born           2   1.6729733555351578E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6147543438746195     
 Born           1   3.7988404429749080E-002
 Born           2   1.6729733555170579E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1629335794422682     
 Born           1   3.9171808619578981E-002
 Born           2   1.8535782079077994E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   408.00425166582545     
 Born           1   7.2022380073059195E-003
 Born           2   7.6613814409305585E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   295.50100429468466     
 Born           1   3.9171808619578238E-002
 Born           2   1.8535782079562318E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   4.1579503307388093     
 Born           1   3.7988404429748865E-002
 Born           2   1.6729733555065349E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   3.6147543438764083     
 Born           1   3.7988404429849090E-002
 Born           2   1.6729733555386910E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   8.3208838535128891     
 Born           1   3.7988404429749607E-002
 Born           2   1.6729733555393480E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   4.1629335794421012     
 Born           1   3.9171808619576559E-002
 Born           2   1.8535782079165722E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   7.2347948441629617     
 Born           1   3.7988404429848188E-002
 Born           2   1.6729733554769340E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   8.3208838535112335     
 Born           1   3.7988404429853066E-002
 Born           2   1.6729733555504274E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   7.2295241826414323     
 Born           1   3.9171808619577475E-002
 Born           2   1.8535782079698445E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   4.1579503307389540     
 Born           1   3.7988404429752633E-002
 Born           2   1.6729733555142479E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   8.3208838535139531     
 Born           1   3.7988404429849361E-002
 Born           2   1.6729733555351578E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   3.6147543438746195     
 Born           1   3.7988404429749080E-002
 Born           2   1.6729733555170579E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   4.1629335794422682     
 Born           1   3.9171808619578981E-002
 Born           2   1.8535782079077994E-004
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   310.88610868313322     
 Born           1   7.2064198653651896E-003
 Born           2   7.4002485708433675E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   245.54007971309579     
 Born           1   3.1475559655775538E-002
 Born           2   1.5686944373934650E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3129096918010466     
 Born           1   3.0446786801002466E-002
 Born           2   1.4124182557906771E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8815062700521432     
 Born           1   3.0446786801081215E-002
 Born           2   1.4124182557754059E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6299469246374816     
 Born           1   3.0446786801002209E-002
 Born           2   1.4124182557813728E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3170373005268226     
 Born           1   3.1475559655774234E-002
 Born           2   1.5686944374272566E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7674843739314268     
 Born           1   3.0446786801080216E-002
 Born           2   1.4124182558058749E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6299469246361795     
 Born           1   3.0446786801081323E-002
 Born           2   1.4124182558071703E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7630510579152006     
 Born           1   3.1475559655778876E-002
 Born           2   1.5686944374120474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3129096918011673     
 Born           1   3.0446786801002074E-002
 Born           2   1.4124182557896623E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6299469246383831     
 Born           1   3.0446786801079411E-002
 Born           2   1.4124182558768633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8815062700506417     
 Born           1   3.0446786801005717E-002
 Born           2   1.4124182557884505E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3170373005269567     
 Born           1   3.1475559655776683E-002
 Born           2   1.5686944373691320E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   398.38941333463976     
 Born           1   7.2064198653651896E-003
 Born           2   7.4002485708433675E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   245.54007971309579     
 Born           1   3.1475559655775538E-002
 Born           2   1.5686944373934650E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.3129096918010466     
 Born           1   3.0446786801002466E-002
 Born           2   1.4124182557906771E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8815062700521432     
 Born           1   3.0446786801081215E-002
 Born           2   1.4124182557754059E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.6299469246374816     
 Born           1   3.0446786801002209E-002
 Born           2   1.4124182557813728E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.3170373005268226     
 Born           1   3.1475559655774234E-002
 Born           2   1.5686944374272566E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7674843739314268     
 Born           1   3.0446786801080216E-002
 Born           2   1.4124182558058749E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.6299469246361795     
 Born           1   3.0446786801081323E-002
 Born           2   1.4124182558071703E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7630510579152006     
 Born           1   3.1475559655778876E-002
 Born           2   1.5686944374120474E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.3129096918011673     
 Born           1   3.0446786801002074E-002
 Born           2   1.4124182557896623E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.6299469246383831     
 Born           1   3.0446786801079411E-002
 Born           2   1.4124182558768633E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8815062700506417     
 Born           1   3.0446786801005717E-002
 Born           2   1.4124182557884505E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.3170373005269567     
 Born           1   3.1475559655776683E-002
 Born           2   1.5686944373691320E-004
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   254.12693316132794     
 Born           1   7.2420072080010972E-003
 Born           2   7.4227795742904757E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   201.22356986606530     
 Born           1   2.4512820596592003E-002
 Born           2   1.2924862516088586E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5568852116115077     
 Born           1   2.3646123555412797E-002
 Born           2   1.1607301215311587E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2250630064851764     
 Born           1   2.3646123555484361E-002
 Born           2   1.1607301215939082E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1170843490467908     
 Born           1   2.3646123555410979E-002
 Born           2   1.1607301215425076E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601992177691240     
 Born           1   2.4512820596596839E-002
 Born           2   1.2924862515946710E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4537912116089320     
 Born           1   2.3646123555485281E-002
 Born           2   1.1607301215932036E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1170843490457658     
 Born           1   2.3646123555482578E-002
 Born           2   1.1607301216183825E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4501780526499424     
 Born           1   2.4512820596597602E-002
 Born           2   1.2924862515825626E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5568852116115997     
 Born           1   2.3646123555414299E-002
 Born           2   1.1607301215261146E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1170843490474818     
 Born           1   2.3646123555483657E-002
 Born           2   1.1607301215994894E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2250630064839334     
 Born           1   2.3646123555413241E-002
 Born           2   1.1607301215048958E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601992177692239     
 Born           1   2.4512820596597019E-002
 Born           2   1.2924862515696869E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   388.71330019685445     
 Born           1   7.2420072080010972E-003
 Born           2   7.4227795742904757E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   201.22356986606530     
 Born           1   2.4512820596592003E-002
 Born           2   1.2924862516088586E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5568852116115077     
 Born           1   2.3646123555412797E-002
 Born           2   1.1607301215311587E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2250630064851764     
 Born           1   2.3646123555484361E-002
 Born           2   1.1607301215939082E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1170843490467908     
 Born           1   2.3646123555410979E-002
 Born           2   1.1607301215425076E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5601992177691240     
 Born           1   2.4512820596596839E-002
 Born           2   1.2924862515946710E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4537912116089320     
 Born           1   2.3646123555485281E-002
 Born           2   1.1607301215932036E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1170843490457658     
 Born           1   2.3646123555482578E-002
 Born           2   1.1607301216183825E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4501780526499424     
 Born           1   2.4512820596597602E-002
 Born           2   1.2924862515825626E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5568852116115997     
 Born           1   2.3646123555414299E-002
 Born           2   1.1607301215261146E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1170843490474818     
 Born           1   2.3646123555483657E-002
 Born           2   1.1607301215994894E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2250630064839334     
 Born           1   2.3646123555413241E-002
 Born           2   1.1607301215048958E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5601992177692239     
 Born           1   2.4512820596597019E-002
 Born           2   1.2924862515696869E-004
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   199.27803271451205     
 Born           1   7.1600332267900005E-003
 Born           2   7.2273953501810388E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   203.56323130550169     
 Born           1   2.3690840239879097E-002
 Born           2   1.2806037565441970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4574628056080932     
 Born           1   2.2814666013831097E-002
 Born           2   1.1490524392081116E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1392209318768742     
 Born           1   2.2814666013904687E-002
 Born           2   1.1490524391563957E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9181947489310289     
 Born           1   2.2814666013829581E-002
 Born           2   1.1490524392217002E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4607320221829596     
 Born           1   2.3690840239876998E-002
 Born           2   1.2806037566258759E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2821033234799044     
 Born           1   2.2814666013908094E-002
 Born           2   1.1490524391534754E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9181947489300244     
 Born           1   2.2814666013907681E-002
 Born           2   1.1490524391470679E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2785062885249712     
 Born           1   2.3690840239879451E-002
 Born           2   1.2806037566007032E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4574628056081793     
 Born           1   2.2814666013833813E-002
 Born           2   1.1490524392088682E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9181947489317182     
 Born           1   2.2814666013909655E-002
 Born           2   1.1490524391065427E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1392209318756255     
 Born           1   2.2814666013831520E-002
 Born           2   1.1490524392256040E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4607320221830484     
 Born           1   2.3690840239877105E-002
 Born           2   1.2806037566095820E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   384.64234116594577     
 Born           1   7.1600332267900005E-003
 Born           2   7.2273953501810388E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   203.56323130550169     
 Born           1   2.3690840239879097E-002
 Born           2   1.2806037565441970E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4574628056080932     
 Born           1   2.2814666013831097E-002
 Born           2   1.1490524392081116E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1392209318768742     
 Born           1   2.2814666013904687E-002
 Born           2   1.1490524391563957E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9181947489310289     
 Born           1   2.2814666013829581E-002
 Born           2   1.1490524392217002E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4607320221829596     
 Born           1   2.3690840239876998E-002
 Born           2   1.2806037566258759E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2821033234799044     
 Born           1   2.2814666013908094E-002
 Born           2   1.1490524391534754E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9181947489300244     
 Born           1   2.2814666013907681E-002
 Born           2   1.1490524391470679E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2785062885249712     
 Born           1   2.3690840239879451E-002
 Born           2   1.2806037566007032E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4574628056081793     
 Born           1   2.2814666013833813E-002
 Born           2   1.1490524392088682E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9181947489317182     
 Born           1   2.2814666013909655E-002
 Born           2   1.1490524391065427E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1392209318756255     
 Born           1   2.2814666013831520E-002
 Born           2   1.1490524392256040E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4607320221830484     
 Born           1   2.3690840239877105E-002
 Born           2   1.2806037566095820E-004
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   198.30858469396091     
 Born           1   6.9874965378082573E-003
 Born           2   6.7945133567952933E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   227.52552062282780     
 Born           1   2.4951474430448792E-002
 Born           2   1.3777036538085267E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5709547727146975     
 Born           1   2.3980731351374390E-002
 Born           2   1.2355845259786724E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2388922263856768     
 Born           1   2.3980731351451536E-002
 Born           2   1.2355845259731646E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454439643761782     
 Born           1   2.3980731351373474E-002
 Born           2   1.2355845259421928E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5744892587233497     
 Born           1   2.4951474430449226E-002
 Born           2   1.3777036537974906E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4818021348497901     
 Born           1   2.3980731351452587E-002
 Born           2   1.2355845259527458E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454439643751124     
 Born           1   2.3980731351449045E-002
 Born           2   1.2355845260000683E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4778710005812457     
 Born           1   2.4951474430450524E-002
 Born           2   1.3777036538112418E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5709547727147868     
 Born           1   2.3980731351370872E-002
 Born           2   1.2355845260169314E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1454439643769279     
 Born           1   2.3980731351450454E-002
 Born           2   1.2355845260058970E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2388922263843005     
 Born           1   2.3980731351373918E-002
 Born           2   1.2355845259688828E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5744892587234416     
 Born           1   2.4951474430450107E-002
 Born           2   1.3777036538092037E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   381.21225450523190     
 Born           1   6.9874965378082573E-003
 Born           2   6.7945133567952933E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   227.52552062282780     
 Born           1   2.4951474430448792E-002
 Born           2   1.3777036538085267E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5709547727146975     
 Born           1   2.3980731351374390E-002
 Born           2   1.2355845259786724E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2388922263856768     
 Born           1   2.3980731351451536E-002
 Born           2   1.2355845259731646E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1454439643761782     
 Born           1   2.3980731351373474E-002
 Born           2   1.2355845259421928E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5744892587233497     
 Born           1   2.4951474430449226E-002
 Born           2   1.3777036537974906E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4818021348497901     
 Born           1   2.3980731351452587E-002
 Born           2   1.2355845259527458E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1454439643751124     
 Born           1   2.3980731351449045E-002
 Born           2   1.2355845260000683E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4778710005812457     
 Born           1   2.4951474430450524E-002
 Born           2   1.3777036538112418E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5709547727147868     
 Born           1   2.3980731351370872E-002
 Born           2   1.2355845260169314E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1454439643769279     
 Born           1   2.3980731351450454E-002
 Born           2   1.2355845260058970E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2388922263843005     
 Born           1   2.3980731351373918E-002
 Born           2   1.2355845259688828E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5744892587234416     
 Born           1   2.4951474430450107E-002
 Born           2   1.3777036538092037E-004
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   222.93337137894321     
 Born           1   6.8302628685899909E-003
 Born           2   6.3848404022361723E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   253.12386460585350     
 Born           1   2.6318098631382354E-002
 Born           2   1.4806349095489814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6949492122681766     
 Born           1   2.5383401074539503E-002
 Born           2   1.3273585328252329E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3477356968297527     
 Born           1   2.5383401075209772E-002
 Born           2   1.3273585327602073E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3937160860424118     
 Born           1   2.5383401074542754E-002
 Born           2   1.3273585328209234E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6987669264327789     
 Born           1   2.6318098631385463E-002
 Born           2   1.4806349095888637E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6998671534756014     
 Born           1   2.5383401075209391E-002
 Born           2   1.3273585327623633E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3937160860413078     
 Born           1   2.5383401075208908E-002
 Born           2   1.3273585327515814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6955808190903330     
 Born           1   2.6318098631384602E-002
 Born           2   1.4806349095796055E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6949492122682770     
 Born           1   2.5383401074542629E-002
 Born           2   1.3273585328907626E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3937160860432662     
 Born           1   2.5383401075206969E-002
 Born           2   1.3273585328099979E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3477356968282481     
 Born           1   2.5383401074542154E-002
 Born           2   1.3273585328079699E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6987669264328740     
 Born           1   2.6318098631382902E-002
 Born           2   1.4806349096089836E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   378.19902244254803     
 Born           1   6.8302628685899909E-003
 Born           2   6.3848404022361723E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   253.12386460585350     
 Born           1   2.6318098631382354E-002
 Born           2   1.4806349095489814E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6949492122681766     
 Born           1   2.5383401074539503E-002
 Born           2   1.3273585328252329E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3477356968297527     
 Born           1   2.5383401075209772E-002
 Born           2   1.3273585327602073E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3937160860424118     
 Born           1   2.5383401074542754E-002
 Born           2   1.3273585328209234E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6987669264327789     
 Born           1   2.6318098631385463E-002
 Born           2   1.4806349095888637E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6998671534756014     
 Born           1   2.5383401075209391E-002
 Born           2   1.3273585327623633E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3937160860413078     
 Born           1   2.5383401075208908E-002
 Born           2   1.3273585327515814E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6955808190903330     
 Born           1   2.6318098631384602E-002
 Born           2   1.4806349095796055E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6949492122682770     
 Born           1   2.5383401074542629E-002
 Born           2   1.3273585328907626E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3937160860432662     
 Born           1   2.5383401075206969E-002
 Born           2   1.3273585328099979E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3477356968282481     
 Born           1   2.5383401074542154E-002
 Born           2   1.3273585328079699E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6987669264328740     
 Born           1   2.6318098631382902E-002
 Born           2   1.4806349096089836E-004
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   249.26419310837005     
 Born           1   6.6942474397962085E-003
 Born           2   6.0167787815192140E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   279.29117436607936     
 Born           1   2.7721999494996378E-002
 Born           2   1.5843305917533545E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8232308204607355     
 Born           1   2.7035316362277757E-002
 Born           2   1.4198526342920628E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4602937511997687     
 Born           1   2.7035316363005081E-002
 Born           2   1.4198526343516248E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6505660685748449     
 Born           1   2.7035316362277337E-002
 Born           2   1.4198526342949528E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8273352848057387     
 Born           1   2.7721999494996322E-002
 Born           2   1.5843305917368644E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9253638208023371     
 Born           1   2.7035316363006729E-002
 Born           2   1.4198526343945901E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6505660685736752     
 Born           1   2.7035316363010632E-002
 Born           2   1.4198526343668814E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9207193346173304     
 Born           1   2.7721999494995739E-002
 Born           2   1.5843305917251881E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8232308204608336     
 Born           1   2.7035316362278284E-002
 Born           2   1.4198526343302511E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6505660685757562     
 Born           1   2.7035316363000980E-002
 Born           2   1.4198526343999117E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4602937511981309     
 Born           1   2.7035316362277260E-002
 Born           2   1.4198526343482933E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8273352848058342     
 Born           1   2.7721999494997911E-002
 Born           2   1.5843305917153115E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   375.95416581919574     
 Born           1   6.6942474397962085E-003
 Born           2   6.0167787815192140E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   279.29117436607936     
 Born           1   2.7721999494996378E-002
 Born           2   1.5843305917533545E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8232308204607355     
 Born           1   2.7035316362277757E-002
 Born           2   1.4198526342920628E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4602937511997687     
 Born           1   2.7035316363005081E-002
 Born           2   1.4198526343516248E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6505660685748449     
 Born           1   2.7035316362277337E-002
 Born           2   1.4198526342949528E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8273352848057387     
 Born           1   2.7721999494996322E-002
 Born           2   1.5843305917368644E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9253638208023371     
 Born           1   2.7035316363006729E-002
 Born           2   1.4198526343945901E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6505660685736752     
 Born           1   2.7035316363010632E-002
 Born           2   1.4198526343668814E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9207193346173304     
 Born           1   2.7721999494995739E-002
 Born           2   1.5843305917251881E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8232308204608336     
 Born           1   2.7035316362278284E-002
 Born           2   1.4198526343302511E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6505660685757562     
 Born           1   2.7035316363000980E-002
 Born           2   1.4198526343999117E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4602937511981309     
 Born           1   2.7035316362277260E-002
 Born           2   1.4198526343482933E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8273352848058342     
 Born           1   2.7721999494997911E-002
 Born           2   1.5843305917153115E-004
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   276.23967341266354     
 Born           1   6.5852648806046807E-003
 Born           2   5.7115774043303321E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   304.17288202521098     
 Born           1   2.9096610297047135E-002
 Born           2   1.6801858788605066E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9445096905858397     
 Born           1   2.8569382759301390E-002
 Born           2   1.5053821709750412E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5666668121189127     
 Born           1   2.8569382760069935E-002
 Born           2   1.5053821710307854E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8933896875896883     
 Born           1   2.8569382759298646E-002
 Born           2   1.5053821708965837E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9488800180326824     
 Born           1   2.9096610297044804E-002
 Born           2   1.6801858789098481E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1384608711429305     
 Born           1   2.8569382760070556E-002
 Born           2   1.5053821710682094E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8933896875884555     
 Born           1   2.8569382760070979E-002
 Born           2   1.5053821709570770E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1334855572463001     
 Born           1   2.9096610297045924E-002
 Born           2   1.6801858788804256E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9445096905859582     
 Born           1   2.8569382759301813E-002
 Born           2   1.5053821709915758E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8933896875906395     
 Born           1   2.8569382760068325E-002
 Born           2   1.5053821709800556E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5666668121171541     
 Born           1   2.8569382759297719E-002
 Born           2   1.5053821708735357E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9488800180328045     
 Born           1   2.9096610297047180E-002
 Born           2   1.6801858789211740E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.05681100038089     
 Born           1   6.5852648806046807E-003
 Born           2   5.7115774043303321E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   304.17288202521098     
 Born           1   2.9096610297047135E-002
 Born           2   1.6801858788605066E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9445096905858397     
 Born           1   2.8569382759301390E-002
 Born           2   1.5053821709750412E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5666668121189127     
 Born           1   2.8569382760069935E-002
 Born           2   1.5053821710307854E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8933896875896883     
 Born           1   2.8569382759298646E-002
 Born           2   1.5053821708965837E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9488800180326824     
 Born           1   2.9096610297044804E-002
 Born           2   1.6801858789098481E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1384608711429305     
 Born           1   2.8569382760070556E-002
 Born           2   1.5053821710682094E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8933896875884555     
 Born           1   2.8569382760070979E-002
 Born           2   1.5053821709570770E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1334855572463001     
 Born           1   2.9096610297045924E-002
 Born           2   1.6801858788804256E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9445096905859582     
 Born           1   2.8569382759301813E-002
 Born           2   1.5053821709915758E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8933896875906395     
 Born           1   2.8569382760068325E-002
 Born           2   1.5053821709800556E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5666668121171541     
 Born           1   2.8569382759297719E-002
 Born           2   1.5053821708735357E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9488800180328045     
 Born           1   2.9096610297047180E-002
 Born           2   1.6801858789211740E-004
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   302.00581318413776     
 Born           1   6.5084510656231338E-003
 Born           2   5.4911571918965931E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   325.12562188075145     
 Born           1   3.0340297316335443E-002
 Born           2   1.7562251227390833E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0424903782140458     
 Born           1   2.9790699241502926E-002
 Born           2   1.5732477892555061E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6525772635449427     
 Born           1   2.9790699242318433E-002
 Born           2   1.5732477892874889E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0895622590493259     
 Born           1   2.9790699241502738E-002
 Born           2   1.5732477892867774E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0470718890670501     
 Born           1   3.0340297316334388E-002
 Born           2   1.7562251226383355E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3105591820886939     
 Born           1   2.9790699242320806E-002
 Born           2   1.5732477892829190E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0895622590480745     
 Born           1   2.9790699242321285E-002
 Born           2   1.5732477893583356E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3053219331619976     
 Born           1   3.0340297316326141E-002
 Born           2   1.7562251226522788E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0424903782141741     
 Born           1   2.9790699241506291E-002
 Born           2   1.5732477892992805E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0895622590503606     
 Born           1   2.9790699242330042E-002
 Born           2   1.5732477892933745E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6525772635431286     
 Born           1   2.9790699241506801E-002
 Born           2   1.5732477893612762E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0470718890671509     
 Born           1   3.0340297316329229E-002
 Born           2   1.7562251226896204E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.78355486832254     
 Born           1   6.5084510656231338E-003
 Born           2   5.4911571918965931E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   325.12562188075145     
 Born           1   3.0340297316335443E-002
 Born           2   1.7562251227390833E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0424903782140458     
 Born           1   2.9790699241502926E-002
 Born           2   1.5732477892555061E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6525772635449427     
 Born           1   2.9790699242318433E-002
 Born           2   1.5732477892874889E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0895622590493259     
 Born           1   2.9790699241502738E-002
 Born           2   1.5732477892867774E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0470718890670501     
 Born           1   3.0340297316334388E-002
 Born           2   1.7562251226383355E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3105591820886939     
 Born           1   2.9790699242320806E-002
 Born           2   1.5732477892829190E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0895622590480745     
 Born           1   2.9790699242321285E-002
 Born           2   1.5732477893583356E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3053219331619976     
 Born           1   3.0340297316326141E-002
 Born           2   1.7562251226522788E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0424903782141741     
 Born           1   2.9790699241506291E-002
 Born           2   1.5732477892992805E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0895622590503606     
 Born           1   2.9790699242330042E-002
 Born           2   1.5732477892933745E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6525772635431286     
 Born           1   2.9790699241506801E-002
 Born           2   1.5732477893612762E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0470718890671509     
 Born           1   3.0340297316329229E-002
 Born           2   1.7562251226896204E-004
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   323.90802938146743     
 Born           1   6.4676452069617005E-003
 Born           2   5.3742818732926737E-006
 call CALCTMAT
 call CALCTMAT
 Born           0   339.19028662347233     
 Born           1   3.1050274141205925E-002
 Born           2   1.7995050090682756E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0991546858526382     
 Born           1   3.0487900782634299E-002
 Born           2   1.6118826195569486E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7022459413815527     
 Born           1   3.0487900783464719E-002
 Born           2   1.6118826195956343E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2030110436698100     
 Born           1   3.0487900782632898E-002
 Born           2   1.6118826196385693E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1038563587742352     
 Born           1   3.1050274141211243E-002
 Born           2   1.7995050090993659E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4100536510099495     
 Born           1   3.0487900783465485E-002
 Born           2   1.6118826195384494E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2030110436685648     
 Born           1   3.0487900783467359E-002
 Born           2   1.6118826196072049E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4046678105072470     
 Born           1   3.1050274141217690E-002
 Born           2   1.7995050090730653E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0991546858527594     
 Born           1   3.0487900782625723E-002
 Born           2   1.6118826196445158E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2030110436708661     
 Born           1   3.0487900783469333E-002
 Born           2   1.6118826196591474E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7022459413796698     
 Born           1   3.0487900782630539E-002
 Born           2   1.6118826195726406E-004
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1038563587743533     
 Born           1   3.1050274141217818E-002
 Born           2   1.7995050091213294E-004
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   372.29685216094566     
 Born           1   6.4676452069617005E-003
 Born           2   5.3742818732926737E-006
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   339.19028662347233     
 Born           1   3.1050274141205925E-002
 Born           2   1.7995050090682756E-004
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0991546858526382     
 Born           1   3.0487900782634299E-002
 Born           2   1.6118826195569486E-004
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7022459413815527     
 Born           1   3.0487900783464719E-002
 Born           2   1.6118826195956343E-004
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2030110436698100     
 Born           1   3.0487900782632898E-002
 Born           2   1.6118826196385693E-004
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1038563587742352     
 Born           1   3.1050274141211243E-002
 Born           2   1.7995050090993659E-004
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4100536510099495     
 Born           1   3.0487900783465485E-002
 Born           2   1.6118826195384494E-004
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2030110436685648     
 Born           1   3.0487900783467359E-002
 Born           2   1.6118826196072049E-004
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4046678105072470     
 Born           1   3.1050274141217690E-002
 Born           2   1.7995050090730653E-004
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0991546858527594     
 Born           1   3.0487900782625723E-002
 Born           2   1.6118826196445158E-004
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2030110436708661     
 Born           1   3.0487900783469333E-002
 Born           2   1.6118826196591474E-004
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7022459413796698     
 Born           1   3.0487900782630539E-002
 Born           2   1.6118826195726406E-004
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1038563587743533     
 Born           1   3.1050274141217818E-002
 Born           2   1.7995050091213294E-004
 end RHOVAL
10.11.2023 12:23:18:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:18:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

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

   ATOM        Ne        
   ==========================
      1   s =  0.88900101
          p =  0.93908111
          d =  9.99047238
          ns   9.99047238
          -------------------
          TOT 11.81464984
   ==========================
      2   s =  0.71176050
          p =  0.70165643
          d =  9.55532037
          ns   9.55532037
          -------------------
          TOT 10.96385887
   ==========================
      3   s =  0.71178456
          p =  0.70170420
          d =  9.55530526
          ns   9.55530526
          -------------------
          TOT 10.96391314
   ==========================
      4   s =  0.71178456
          p =  0.70170420
          d =  9.55530526
          ns   9.55530526
          -------------------
          TOT 10.96391314
   ==========================
      5   s =  0.71178456
          p =  0.70170420
          d =  9.55530526
          ns   9.55530526
          -------------------
          TOT 10.96391314
   ==========================
      6   s =  0.71176050
          p =  0.70165643
          d =  9.55532037
          ns   9.55532037
          -------------------
          TOT 10.96385887
   ==========================
      7   s =  0.71178456
          p =  0.70170420
          d =  9.55530526
          ns   9.55530526
          -------------------
          TOT 10.96391314
   ==========================
      8   s =  0.71178456
          p =  0.70170420
          d =  9.55530526
          ns   9.55530526
          -------------------
          TOT 10.96391314
   ==========================
      9   s =  0.71176050
          p =  0.70165643
          d =  9.55532037
          ns   9.55532037
          -------------------
          TOT 10.96385887
   ==========================
     10   s =  0.71178456
          p =  0.70170420
          d =  9.55530526
          ns   9.55530526
          -------------------
          TOT 10.96391314
   ==========================
     11   s =  0.71178456
          p =  0.70170420
          d =  9.55530526
          ns   9.55530526
          -------------------
          TOT 10.96391314
   ==========================
     12   s =  0.71178456
          p =  0.70170420
          d =  9.55530526
          ns   9.55530526
          -------------------
          TOT 10.96391314
   ==========================
     13   s =  0.71176050
          p =  0.70165643
          d =  9.55532037
          ns   9.55532037
          -------------------
          TOT 10.96385887

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

10.11.2023 12:23:18:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:23:18:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:18:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:18:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.814650
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.185350

  Atom    2 charge in wigner seitz cell =   28.963859
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036141

  Atom    3 charge in wigner seitz cell =   28.963913
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036087

  Atom    4 charge in wigner seitz cell =   28.963913
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036087

  Atom    5 charge in wigner seitz cell =   28.963913
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036087

  Atom    6 charge in wigner seitz cell =   28.963859
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036141

  Atom    7 charge in wigner seitz cell =   28.963913
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036087

  Atom    8 charge in wigner seitz cell =   28.963913
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036087

  Atom    9 charge in wigner seitz cell =   28.963859
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036141

  Atom   10 charge in wigner seitz cell =   28.963913
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036087

  Atom   11 charge in wigner seitz cell =   28.963913
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036087

  Atom   12 charge in wigner seitz cell =   28.963913
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036087

  Atom   13 charge in wigner seitz cell =   28.963859
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.036141

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:23:18:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:18:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:18:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:18:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:23:18:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:18:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:18:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:18:  >>>>>>>>>>>>>>>>>>>>> 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 12:23:20:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:20:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:20:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.4470D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.4939D-02
      rms-error for atom  2 :v+ + v- =  2.4074D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  6.1265D-02
      rms-error for atom  3 :v+ + v- =  2.4063D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.1260D-02
      rms-error for atom  4 :v+ + v- =  2.4063D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  6.1260D-02
      rms-error for atom  5 :v+ + v- =  2.4063D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  6.1260D-02
      rms-error for atom  6 :v+ + v- =  2.4074D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  6.1265D-02
      rms-error for atom  7 :v+ + v- =  2.4063D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  6.1260D-02
      rms-error for atom  8 :v+ + v- =  2.4063D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  6.1260D-02
      rms-error for atom  9 :v+ + v- =  2.4074D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  6.1265D-02
      rms-error for atom 10 :v+ + v- =  2.4063D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.1260D-02
      rms-error for atom 11 :v+ + v- =  2.4063D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  6.1260D-02
      rms-error for atom 12 :v+ + v- =  2.4063D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  6.1260D-02
      rms-error for atom 13 :v+ + v- =  2.4074D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.1265D-02
      ITERATION   5 average rms-error : v+ + v- =  6.6102D-02
10.11.2023 12:23:20:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   4.5273567257129392E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   7.3171193357378685E-017
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.4924305144614176E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.6530057600788906E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   4.1719313994747550E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.0384018475561188E-005
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.1180782760789081E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   6.8441274855383691E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.3104169833594768E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.4147506147442702E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   9.7685968464376986E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.2966963203812029E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.4661888040109044E-018
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.5499663359879537E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   8.3413097659370838E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.8594078432994964E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   9.6025620807727054E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.9030013999389019E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   4.1714969481764658E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.1732260801727300E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   4.7570280728249475E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.8958966165766697E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.6215763736257183E-016
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.5647958516998410E-016
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.4430749413891431E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.4287122039747576E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   7.7769932174932322E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.4193390020482370E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   6.3396955507564795E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.9936772379712280E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   6.3396955507607296E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   4.7872179666478512E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   7.7769932174808105E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   1.4721885078740440E-015
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.6846423745769030E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   3.2797804089963230E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.6449428601720963E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   4.5270739834160807E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.3551060423871032E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   9.6136633655613570E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.2158738435923890E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   4.2305194459066756E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.2288883645632575E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   5.4182552658241429E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   3.0342426326544182E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.4215627586791948E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   9.0185019380459301E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms   6.9630627423378601E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   5.1075136538440496E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   7.2174222809781900E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.9306455101777291E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.3148583648946760E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.0324706141572451E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.2499395549490397E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   1.1573100494876931E-004
 cutting pot. ispin           1 iatom           3 ilm          23 rms   2.7558490928037414E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   3.0675051744592319E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   4.5196900471464841E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.7202689415131062E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms   5.4182552658151462E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.8068664071461354E-016
 cutting pot. ispin           1 iatom           4 ilm          10 rms   7.2174222809783287E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.0777326611159280E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   6.9630627423391677E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.0380616513078937E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   5.1075136538356720E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   4.1804113902626917E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.6307887334496494E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   3.0675051744666635E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.4230088547849403E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   1.1573100495684832E-004
 cutting pot. ispin           1 iatom           4 ilm          22 rms   7.5267986006957995E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   2.7558490928031624E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.9963906305919457E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.6140608028304419E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.4255954420818757E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.1036457406333855E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   5.4182552658236930E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.7205824966601452E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.0530902355215158E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   9.1624272598945017E-017
 cutting pot. ispin           1 iatom           5 ilm          14 rms   6.9630627423380650E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   5.1075136538438393E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   7.2174222809779753E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.6095371037242739E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.1408706172120422E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.7058418088619277E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.1846984092759096E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   1.1573100494877401E-004
 cutting pot. ispin           1 iatom           5 ilm          23 rms   2.7558490928035863E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   3.0675051744592178E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.1289351813076569E-016
 cutting pot. ispin           1 iatom           6 ilm           6 rms   2.0268738158484320E-016
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.0767370058773532E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   4.5837903941597269E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   7.7769932174928864E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.0403136901019155E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   6.3396955507561965E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   4.0625677392896776E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   6.3396955507608748E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.7748731017500492E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   7.7769932174808192E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   1.4654126483880862E-015
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.2713858753147434E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   3.2797804089963560E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.0462315715747639E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   2.2798175388450655E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.3878656038555785E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   5.7676184694106676E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.3062922759761831E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.5609033536868689E-016
 cutting pot. ispin           1 iatom           7 ilm           7 rms   5.4182552658151235E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.8718223462834614E-016
 cutting pot. ispin           1 iatom           7 ilm          10 rms   7.2174222809780566E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   4.1081486998053624E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   6.9630627423391915E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   7.8691077900593755E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   5.1075136538354291E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   7.9448991574950627E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.7974326299790145E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   3.0675051744666375E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.7730010263942016E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   1.1573100495685077E-004
 cutting pot. ispin           1 iatom           7 ilm          22 rms   8.3723097635318650E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   2.7558490928031147E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.9912452263586604E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.9668890633685506E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   9.1012390827057217E-017
 cutting pot. ispin           1 iatom           8 ilm           7 rms   5.4182552658146334E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.8101442876523171E-017
 cutting pot. ispin           1 iatom           8 ilm          10 rms   7.2174222809782398E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.0643528197460922E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   6.9630627423390669E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.5933952507152231E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   5.1075136538345260E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   4.0086122490252209E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.9074299925421457E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   3.0675051744666560E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   9.1714416184565670E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   1.1573100495684630E-004
 cutting pot. ispin           1 iatom           8 ilm          22 rms   6.7275208647449333E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   2.7558490928026626E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.1711746028142996E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.0081968180062394E-016
 cutting pot. ispin           1 iatom           9 ilm           6 rms   6.9280150867060057E-017
 cutting pot. ispin           1 iatom           9 ilm           8 rms   3.7324583614931421E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.7156705562077814E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   7.7769932174931455E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.4979508622444878E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   6.3396955507565261E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.8764677038717275E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   6.3396955507603208E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.4805627550808259E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   7.7769932174806273E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   1.4694820392339137E-015
 cutting pot. ispin           1 iatom           9 ilm          18 rms   7.7228291495772659E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   3.2797804089962997E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   2.7089346078829461E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.4072931434984351E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.1188888201505728E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   6.8365692702035770E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.1007019153551410E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.1360592045402826E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1371829611975863E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   5.4182552658246189E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.9729742771359776E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   2.5312833119322674E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.5213425497336789E-017
 cutting pot. ispin           1 iatom          10 ilm          14 rms   6.9630627423378092E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   5.1075136538435866E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   7.2174222809776110E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.7901421331217536E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.2664191416786109E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.3681743502010794E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.8041530870290379E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   1.1573100494877297E-004
 cutting pot. ispin           1 iatom          10 ilm          23 rms   2.7558490928034475E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   3.0675051744592980E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.1530933333582721E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.1424678588671416E-016
 cutting pot. ispin           1 iatom          11 ilm           7 rms   5.4182552658152373E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.2717050210751151E-018
 cutting pot. ispin           1 iatom          11 ilm          10 rms   7.2174222809780870E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   6.6416420247855070E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   6.9630627423389931E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.2696320460896920E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   5.1075136538346647E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.6896982036150066E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.4660855277402569E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   3.0675051744665703E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.3443879309806679E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   1.1573100495685011E-004
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.3321879892465321E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   2.7558490928027623E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   9.9463944465186250E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.4162010662743048E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   9.5134550341442800E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1481561805674328E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   5.4182552658250070E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.1810023396623608E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   1.0918936948744187E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms   6.0244304863313240E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms   6.9630627423379848E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   5.1075136538434316E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   7.2174222809784458E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.2562427541917040E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.2887608978486633E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   9.6287028607750639E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.8782124826409895E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   1.1573100494877572E-004
 cutting pot. ispin           1 iatom          12 ilm          23 rms   2.7558490928035272E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   3.0675051744592151E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   3.7229907186312693E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.2048282845322776E-016
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.2346606466521561E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   3.6981861747763374E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   7.7769932174929905E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.4942561085073910E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   6.3396955507562009E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.3678055889525197E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   6.3396955507608857E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5056788827201793E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   7.7769932174808279E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   1.4633715182734776E-015
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.1067222746537384E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   3.2797804089962785E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.8283312939417331E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.6460376527685088E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.1757684205417837E-016
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.2678201129569797E-017
10.11.2023 12:23:20:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:20:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1584.74625645 p =  -473.04037058

       valence  contribution :  s =    -0.42047109 p =    -0.27664269
                                d =    -5.56295347
                                ns      0.00158253
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -2064.04511176
                                   band energy per atom :   -6.2584847239

     coulomb  contribution :   0   1546.40921874  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00007031
     --------------------------------------------------------------------
     tot. coulomb contribution :   1546.40928904

     ex.-cor. contribution :   0   -138.04336098  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00207476
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -138.04128623

     eff. pot. contribution     :  -2935.99116603
     total double counting contribution                 :  -1527.62316321

   Total contribution of atom  1 = -3591.66827497
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009442 p =  -429.80967456

       valence  contribution :  s =    -0.28220495 p =    -0.19616890
                                d =    -1.88996673
                                ns      0.00178273
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52632683
                                   band energy per atom :   -2.3665578614

     coulomb  contribution :   0   1424.83269993  1     -0.00034753
                               2      0.00000367  3      0.00000894
                               4      0.00010671
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83247172

     ex.-cor. contribution :   0   -130.18473103  1     -0.00008507
                               2     -0.00000773  3      0.00000044
                               4      0.00239095
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18243244

     eff. pot. contribution     :  -2702.60066450
     total double counting contribution                 :  -1407.95062522

   Total contribution of atom  2 = -3309.47695205
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009703 p =  -429.80967640

       valence  contribution :  s =    -0.28223098 p =    -0.19618772
                                d =    -1.88997693
                                ns      0.00178354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52638552
                                   band energy per atom :   -2.3666120860

     coulomb  contribution :   0   1424.83203024  1     -0.00034755
                               2      0.00000405  3      0.00000888
                               4      0.00010675
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83180237

     ex.-cor. contribution :   0   -130.18470851  1     -0.00008524
                               2     -0.00000783  3      0.00000042
                               4      0.00239213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18240903

     eff. pot. contribution     :  -2702.60005934
     total double counting contribution                 :  -1407.95066600

   Total contribution of atom  3 = -3309.47705152
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009703 p =  -429.80967640

       valence  contribution :  s =    -0.28223098 p =    -0.19618772
                                d =    -1.88997693
                                ns      0.00178354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52638552
                                   band energy per atom :   -2.3666120860

     coulomb  contribution :   0   1424.83203024  1     -0.00034755
                               2      0.00000405  3      0.00000888
                               4      0.00010675
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83180237

     ex.-cor. contribution :   0   -130.18470851  1     -0.00008524
                               2     -0.00000783  3      0.00000042
                               4      0.00239213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18240903

     eff. pot. contribution     :  -2702.60005934
     total double counting contribution                 :  -1407.95066600

   Total contribution of atom  4 = -3309.47705152
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009703 p =  -429.80967640

       valence  contribution :  s =    -0.28223098 p =    -0.19618772
                                d =    -1.88997693
                                ns      0.00178354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52638552
                                   band energy per atom :   -2.3666120860

     coulomb  contribution :   0   1424.83203024  1     -0.00034755
                               2      0.00000405  3      0.00000888
                               4      0.00010675
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83180237

     ex.-cor. contribution :   0   -130.18470851  1     -0.00008524
                               2     -0.00000783  3      0.00000042
                               4      0.00239213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18240903

     eff. pot. contribution     :  -2702.60005934
     total double counting contribution                 :  -1407.95066600

   Total contribution of atom  5 = -3309.47705152
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009442 p =  -429.80967456

       valence  contribution :  s =    -0.28220495 p =    -0.19616890
                                d =    -1.88996673
                                ns      0.00178273
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52632683
                                   band energy per atom :   -2.3665578614

     coulomb  contribution :   0   1424.83269993  1     -0.00034753
                               2      0.00000367  3      0.00000894
                               4      0.00010671
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83247172

     ex.-cor. contribution :   0   -130.18473103  1     -0.00008507
                               2     -0.00000773  3      0.00000044
                               4      0.00239095
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18243244

     eff. pot. contribution     :  -2702.60066450
     total double counting contribution                 :  -1407.95062522

   Total contribution of atom  6 = -3309.47695205
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009703 p =  -429.80967640

       valence  contribution :  s =    -0.28223098 p =    -0.19618772
                                d =    -1.88997693
                                ns      0.00178354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52638552
                                   band energy per atom :   -2.3666120860

     coulomb  contribution :   0   1424.83203024  1     -0.00034755
                               2      0.00000405  3      0.00000888
                               4      0.00010675
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83180237

     ex.-cor. contribution :   0   -130.18470851  1     -0.00008524
                               2     -0.00000783  3      0.00000042
                               4      0.00239213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18240903

     eff. pot. contribution     :  -2702.60005934
     total double counting contribution                 :  -1407.95066600

   Total contribution of atom  7 = -3309.47705152
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009703 p =  -429.80967640

       valence  contribution :  s =    -0.28223098 p =    -0.19618772
                                d =    -1.88997693
                                ns      0.00178354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52638552
                                   band energy per atom :   -2.3666120860

     coulomb  contribution :   0   1424.83203024  1     -0.00034755
                               2      0.00000405  3      0.00000888
                               4      0.00010675
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83180237

     ex.-cor. contribution :   0   -130.18470851  1     -0.00008524
                               2     -0.00000783  3      0.00000042
                               4      0.00239213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18240903

     eff. pot. contribution     :  -2702.60005934
     total double counting contribution                 :  -1407.95066600

   Total contribution of atom  8 = -3309.47705152
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009442 p =  -429.80967456

       valence  contribution :  s =    -0.28220495 p =    -0.19616890
                                d =    -1.88996673
                                ns      0.00178273
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52632683
                                   band energy per atom :   -2.3665578614

     coulomb  contribution :   0   1424.83269993  1     -0.00034753
                               2      0.00000367  3      0.00000894
                               4      0.00010671
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83247172

     ex.-cor. contribution :   0   -130.18473103  1     -0.00008507
                               2     -0.00000773  3      0.00000044
                               4      0.00239095
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18243244

     eff. pot. contribution     :  -2702.60066450
     total double counting contribution                 :  -1407.95062522

   Total contribution of atom  9 = -3309.47695205
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009703 p =  -429.80967640

       valence  contribution :  s =    -0.28223098 p =    -0.19618772
                                d =    -1.88997693
                                ns      0.00178354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52638552
                                   band energy per atom :   -2.3666120860

     coulomb  contribution :   0   1424.83203024  1     -0.00034755
                               2      0.00000405  3      0.00000888
                               4      0.00010675
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83180237

     ex.-cor. contribution :   0   -130.18470851  1     -0.00008524
                               2     -0.00000783  3      0.00000042
                               4      0.00239213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18240903

     eff. pot. contribution     :  -2702.60005934
     total double counting contribution                 :  -1407.95066600

   Total contribution of atom 10 = -3309.47705152
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009703 p =  -429.80967640

       valence  contribution :  s =    -0.28223098 p =    -0.19618772
                                d =    -1.88997693
                                ns      0.00178354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52638552
                                   band energy per atom :   -2.3666120860

     coulomb  contribution :   0   1424.83203024  1     -0.00034755
                               2      0.00000405  3      0.00000888
                               4      0.00010675
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83180237

     ex.-cor. contribution :   0   -130.18470851  1     -0.00008524
                               2     -0.00000783  3      0.00000042
                               4      0.00239213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18240903

     eff. pot. contribution     :  -2702.60005934
     total double counting contribution                 :  -1407.95066600

   Total contribution of atom 11 = -3309.47705152
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009703 p =  -429.80967640

       valence  contribution :  s =    -0.28223098 p =    -0.19618772
                                d =    -1.88997693
                                ns      0.00178354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52638552
                                   band energy per atom :   -2.3666120860

     coulomb  contribution :   0   1424.83203024  1     -0.00034755
                               2      0.00000405  3      0.00000888
                               4      0.00010675
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83180237

     ex.-cor. contribution :   0   -130.18470851  1     -0.00008524
                               2     -0.00000783  3      0.00000042
                               4      0.00239213
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18240903

     eff. pot. contribution     :  -2702.60005934
     total double counting contribution                 :  -1407.95066600

   Total contribution of atom 12 = -3309.47705152
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1469.35009442 p =  -429.80967456

       valence  contribution :  s =    -0.28220495 p =    -0.19616890
                                d =    -1.88996673
                                ns      0.00178273
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1901.52632683
                                   band energy per atom :   -2.3665578614

     coulomb  contribution :   0   1424.83269993  1     -0.00034753
                               2      0.00000367  3      0.00000894
                               4      0.00010671
     --------------------------------------------------------------------
     tot. coulomb contribution :   1424.83247172

     ex.-cor. contribution :   0   -130.18473103  1     -0.00008507
                               2     -0.00000773  3      0.00000044
                               4      0.00239095
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.18243244

     eff. pot. contribution     :  -2702.60066450
     total double counting contribution                 :  -1407.95062522

   Total contribution of atom 13 = -3309.47695205
                                   sum of band energies :  -34.6576128573
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43305.39249534
                                eV  :  -589204.50921315
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:23:20:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:23:20:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
