# serial: JuKKR_kkrhost-v3.0-423-g7696f9b_intel_20181122220727
22.11.2018 22:07:27:  >>>>>>>>>>>>>>>>>>>>> read_config >>>>>>>>>>>>>>>>>>>>>
 ########################################
 #######  Config Parameter   ############
 ########################################
 ICST     =            2
 INS      =            1
 KVREL    =            1
 NSRA     =            2
 NSPIN    =            1
 IMIX      =            0
MIXFAC   =             0.050
FCM      =             2.000
QBOUND   =              0.100E-06
 SCFSTEPS =             1
 ########################################
  TESTFLAG=         
 ########################################

 ########################################
  RUNFLAGS         
 ########################################
 
 ########################################
22.11.2018 22:07:27:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:27:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
22.11.2018 22:07:27:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:27:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:27:  >>>>>>>>>>>> preconditioning read_atominfo >>>>>>>>>>>>>>>>>>>>>
 
 -------------------------------------------
 -----      read atominfo               ----
 -------------------------------------------
 NATOM is              13
 NTOTATOM is           13
 LMAXD is               2
 -------------------------------------------
  No.   x        y      z            Z    VATOM?  KILLATOM?  LMAX
 -------------------------------------------
   1  0.00      0.00      0.00      29.0             0         0         2
   2-0.707    -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
 -------------------------------------------
22.11.2018 22:07:27:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:27:  >>>>>>>>>>>>>>>>>>>>> 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
22.11.2018 22:07:27:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:27:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:27:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:27:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readenergy >>>>>>>>>>>>>>>>>>>>>
 [read_energy] number of energy points           43
 [read_energy] number of spins            1
 [read_energy] number of host atoms           13
 [read_energy] maximum number of host atoms           13
 [read_energy] host lmsizehost           9
 [read_energy] Spin orbit coupling used? (1=yes,0=no)           0
 [read_energy] energies and weights are:
 [read_energy]   energie           weights
 [read_energy]  real   imag      real    imag
 --------------------------------------------
         1      -0.5000000000000000       0.0251161406545832        0.0000000000000000      -0.0394094337777778
         2      -0.5000000000000000       0.1114275488745601        0.0000000000000000      -0.0630550940444444
         3      -0.5000000000000000       0.1977389570945370        0.0000000000000000      -0.0394094337777778
         4      -0.4988158909637311       0.2228550977491202       -0.0019335617724195       0.0000000000000000
         5      -0.4937747871672350       0.2228550977491202       -0.0044810736205356       0.0000000000000000
         6      -0.4847615553624230       0.2228550977491202       -0.0069848978699037       0.0000000000000000
         7      -0.4718697110154516       0.2228550977491202       -0.0094150129517410       0.0000000000000000
         8      -0.4552356613888864       0.2228550977491202       -0.0117453936903746       0.0000000000000000
         9      -0.4350356715684977       0.2228550977491202       -0.0139512905959052       0.0000000000000000
        10      -0.4114838463159609       0.2228550977491202       -0.0160093081243170       0.0000000000000000
        11      -0.3848298325143657       0.2228550977491202       -0.0178976265080161       0.0000000000000000
        12      -0.3553561653802933       0.2228550977491202       -0.0195962273738044       0.0000000000000000
        13      -0.3233752710242683       0.2228550977491202       -0.0210871043394396       0.0000000000000000
        14      -0.2892261536796676       0.2228550977491202       -0.0223544533422785       0.0000000000000000
        15      -0.2532708017434172       0.2228550977491202       -0.0233848399554704       0.0000000000000000
        16      -0.2158903504007715       0.2228550977491202       -0.0241673417056339       0.0000000000000000
        17      -0.1774810413881893       0.2228550977491202       -0.0246936638117407       0.0000000000000000
        18      -0.1384500226700107       0.2228550977491202       -0.0249582270913503       0.0000000000000000
        19      -0.0992110325294503       0.2228550977491202       -0.0249582270913503       0.0000000000000000
        20      -0.0601800138112717       0.2228550977491202       -0.0246936638117407       0.0000000000000000
        21      -0.0217707047986896       0.2228550977491202       -0.0241673417056339       0.0000000000000000
        22       0.0156097465439562       0.2228550977491202       -0.0233848399554704       0.0000000000000000
        23       0.0515650984802066       0.2228550977491202       -0.0223544533422785       0.0000000000000000
        24       0.0857142158248073       0.2228550977491202       -0.0210871043394396       0.0000000000000000
        25       0.1176951101808323       0.2228550977491202       -0.0195962273738044       0.0000000000000000
        26       0.1471687773149047       0.2228550977491202       -0.0178976265080161       0.0000000000000000
        27       0.1738227911164998       0.2228550977491202       -0.0160093081243170       0.0000000000000000
        28       0.1973746163690366       0.2228550977491202       -0.0139512905959052       0.0000000000000000
        29       0.2175746061894254       0.2228550977491202       -0.0117453936903746       0.0000000000000000
        30       0.2342086558159905       0.2228550977491202       -0.0094150129517410       0.0000000000000000
        31       0.2471005001629620       0.2228550977491202       -0.0069848978699037       0.0000000000000000
        32       0.2561137319677740       0.2228550977491202       -0.0044810736205356       0.0000000000000000
        33       0.2611548357642701       0.2228550977491202       -0.0019335617724195       0.0000000000000000
        34       0.2801413113576008       0.2228550977491202       -0.0279266575629318       0.0000000000000000
        35       0.3412042146501901       0.2228550977491202       -0.0444827079380500       0.0000000000000000
        36       0.4009399474126780       0.2228550977491202       -0.0243618157190317       0.0000000000000000
        37       0.4143467608005390       0.2069368764813259        0.0000000000000000       0.0202677088000000
        38       0.4143467608005390       0.1751004339457373        0.0000000000000000       0.0202677088000000
        39       0.4143467608005390       0.1432639914101487        0.0000000000000000       0.0202677088000000
        40       0.4143467608005390       0.1114275488745601        0.0000000000000000       0.0202677088000000
        41       0.4143467608005390       0.0795911063389715        0.0000000000000000       0.0202677088000000
        42       0.4143467608005390       0.0477546638033829        0.0000000000000000       0.0202677088000000
        43       0.4143467608005390       0.0159182212677943        0.0000000000000000       0.0202677088000000
22.11.2018 22:07:27:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
22.11.2018 22:07:27:  **********************************************************
22.11.2018 22:07:27:  preconditioning dyson steps
22.11.2018 22:07:27:  **********************************************************
 ###################################
 ###  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...
22.11.2018 22:07:28:  **********************************************************
22.11.2018 22:07:28:   starting intercell preparation..
22.11.2018 22:07:28:  **********************************************************
22.11.2018 22:07:28:  call preconditioning_readcmoms
22.11.2018 22:07:28:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
22.11.2018 22:07:28:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
22.11.2018 22:07:28:  substracting bulk cmoms done
22.11.2018 22:07:28:  **********************************************************
22.11.2018 22:07:28:  done preconditioning
22.11.2018 22:07:28:  **********************************************************
22.11.2018 22:07:28:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:28:  >>>>>>>>>>>>>>>>>>>>> read_atominfo >>>>>>>>>>>>>>>>>>>>>
 
 -------------------------------------------
 -----      read atominfo               ----
 -------------------------------------------
 NATOM is              13
 NTOTATOM is           13
 LMAXD is               2
 -------------------------------------------
  No.   x        y      z            Z    VATOM?  KILLATOM?  LMAX
 -------------------------------------------
   1  0.00      0.00      0.00      29.0             0         0         2
   2-0.707    -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
 -------------------------------------------
22.11.2018 22:07:28:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:28:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:28:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:28:  >>>>>>>>>>>>>>>>>>>>> read_potential >>>>>>>>>>>>>>>>>>>>>
 -------------------------------------------
 -----  POTENTIAL SUBROUTINE            ----
 -------------------------------------------
 natom is           13
 ins is            1
 -------------------------------------------
 
 -------------------------------------------
 -----  pre read shape functions        ----
 -------------------------------------------
NPAND= 5 NRSHAPED=135 NLMSHAPED=8
 
 -------------------------------------------
 -----      shape functions             ----
 -------------------------------------------
          IATOM      NPAN  NRSHAPE    NMESHPAN(1..NPAN) 
       1       5     135      -1      10      47      24      54
       2       5     135      -1      10      47      24      54
       3       5     135      -1      10      47      24      54
       4       5     135      -1      10      47      24      54
       5       5     135      -1      10      47      24      54
       6       5     135      -1      10      47      24      54
       7       5     135      -1      10      47      24      54
       8       5     135      -1      10      47      24      54
       9       5     135      -1      10      47      24      54
      10       5     135      -1      10      47      24      54
      11       5     135      -1      10      47      24      54
      12       5     135      -1      10      47      24      54
      13       5     135      -1      10      47      24      54
 
 -------------------------------------------
 -----      pre read potential          ----
 -------------------------------------------
INS(guess)=1 NCORESTATED=5 NPOT=13 NRMAXD=484
 -------------------------------------------
 According potential file nspin=1 is used
 -------------------------------------------
 -------------------------------------------
 -----  NRCUT                            ----
 -------------------------------------------
 IATOM     NRCUT
    1    0  349  359  406  430  484
    2    0  349  359  406  430  484
    3    0  349  359  406  430  484
    4    0  349  359  406  430  484
    5    0  349  359  406  430  484
    6    0  349  359  406  430  484
    7    0  349  359  406  430  484
    8    0  349  359  406  430  484
    9    0  349  359  406  430  484
   10    0  349  359  406  430  484
   11    0  349  359  406  430  484
   12    0  349  359  406  430  484
   13    0  349  359  406  430  484
 -------------------------------------------
 -----  Atom stuff                      ----
 -------------------------------------------
 IATOM   RCORE   NRCORE   RMT   RMAX   NRMAX   RMIN_NS   NRMIN_NS
    1   2.388   349   2.388   3.411  484   0.482         285
    2   2.388   349   2.388   3.411  484   0.482         285
    3   2.388   349   2.388   3.411  484   0.482         285
    4   2.388   349   2.388   3.411  484   0.482         285
    5   2.388   349   2.388   3.411  484   0.482         285
    6   2.388   349   2.388   3.411  484   0.482         285
    7   2.388   349   2.388   3.411  484   0.482         285
    8   2.388   349   2.388   3.411  484   0.482         285
    9   2.388   349   2.388   3.411  484   0.482         285
   10   2.388   349   2.388   3.411  484   0.482         285
   11   2.388   349   2.388   3.411  484   0.482         285
   12   2.388   349   2.388   3.411  484   0.482         285
   13   2.388   349   2.388   3.411  484   0.482         285
 
 -------------------------------------------
 -----  Parameters for the radial mesh  ----
 -------------------------------------------
                A                       B           
           1  2.500000000000000E-002  3.978383371529906E-004
           2  2.500000000000000E-002  3.978383371529906E-004
           3  2.500000000000000E-002  3.978383371529906E-004
           4  2.500000000000000E-002  3.978383371529906E-004
           5  2.500000000000000E-002  3.978383371529906E-004
           6  2.500000000000000E-002  3.978383371529906E-004
           7  2.500000000000000E-002  3.978383371529906E-004
           8  2.500000000000000E-002  3.978383371529906E-004
           9  2.500000000000000E-002  3.978383371529906E-004
          10  2.500000000000000E-002  3.978383371529906E-004
          11  2.500000000000000E-002  3.978383371529906E-004
          12  2.500000000000000E-002  3.978383371529906E-004
          13  2.500000000000000E-002  3.978383371529906E-004
22.11.2018 22:07:28:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:28:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
22.11.2018 22:07:28:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:28:  ***********************************************************
22.11.2018 22:07:28:  **************  starting selfconsistency ******************
22.11.2018 22:07:28:  ***********************************************************
  Iteration Number            1
22.11.2018 22:07:28:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 [gdyson_read_kgrefsoc] kgrefsoc ==           0
 ****************************************
 GHOST dim is         117
 ****************************************
 GMAT matrix dimension
 GMAT dim is         117
 iatom=           1 matrix index           1           9
 iatom=           2 matrix index          10          18
 iatom=           3 matrix index          19          27
 iatom=           4 matrix index          28          36
 iatom=           5 matrix index          37          45
 iatom=           6 matrix index          46          54
 iatom=           7 matrix index          55          63
 iatom=           8 matrix index          64          72
 iatom=           9 matrix index          73          81
 iatom=          10 matrix index          82          90
 iatom=          11 matrix index          91          99
 iatom=          12 matrix index         100         108
 iatom=          13 matrix index         109         117
 ****************************************
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1055.56981536856     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1055.98597048955     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.390449228668718     
 Born           1  3.243341264292608E-002
 Born           2  5.027296770171644E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1051.91611853103     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1052.32199068166     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.389525178811580     
 Born           1  3.230073015589269E-002
 Born           2  4.982548640904817E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1044.24342656927     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1044.65362317538     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.387632149111876     
 Born           1  3.208432878198941E-002
 Born           2  4.923939444721109E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1040.92534983775     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1041.33030452771     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.386841915039351     
 Born           1  3.199487619473231E-002
 Born           2  4.902832295374540E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1038.84087821295     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1039.24044045451     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.386383247101196     
 Born           1  3.193352984885622E-002
 Born           2  4.893862064234320E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1035.14633280912     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1035.53638235013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.385568859073013     
 Born           1  3.182457191453620E-002
 Born           2  4.877937228674575E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1029.93475773006     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1030.31149200149     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.384416777058200     
 Born           1  3.167035782373143E-002
 Born           2  4.855414412320824E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1023.33863831925     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1023.69870973565     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.382952627313965     
 Born           1  3.147424632565436E-002
 Born           2  4.826801750276574E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1015.52595976112     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1015.86660690018     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.381208692576008     
 Born           1  3.124049680502666E-002
 Born           2  4.792743105225981E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1006.69582156136     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1007.01499864569     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.379222690616148     
 Born           1  3.097415690664674E-002
 Born           2  4.754000573560519E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   997.072929225811     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   997.369439265362     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.377035951353484     
 Born           1  3.068092050605644E-002
 Born           2  4.711432166258699E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   986.900611487715     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   987.174248164646     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.374690626810917     
 Born           1  3.036694641153767E-002
 Born           2  4.665963079348859E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   976.431744738500     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   976.683439463798     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.372225331132336     
 Born           1  3.003862172496113E-002
 Born           2  4.618547887063112E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   965.916487958350     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   966.148425569699     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.369668248850155     
 Born           1  2.970224210475069E-002
 Born           2  4.570119099204813E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   955.585002454138     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   955.800574541334     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.367026316990164     
 Born           1  2.936356366520553E-002
 Born           2  4.521514987523190E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   945.622312482024     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   945.825548720144     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.364268870567381     
 Born           1  2.902715749816332E-002
 Born           2  4.473376041370500E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   936.131243324855     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   936.324913590913     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.361305116653381     
 Born           1  2.869547104327181E-002
 Born           2  4.425996028407831E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   927.078445095791     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   927.259502804065     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.357959314467995     
 Born           1  2.836748456673842E-002
 Born           2  4.379112259349203E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   918.219373328777     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   918.371004997059     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.353958989669459     
 Born           1  2.803688438266230E-002
 Born           2  4.331625888719470E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   909.004268767525     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   909.088472363319     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.348968371350365     
 Born           1  2.768984301564043E-002
 Born           2  4.281267425063383E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   898.484956138850     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   898.448067049501     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.342699625792246     
 Born           1  2.730295060584351E-002
 Born           2  4.224284799191840E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   885.278151496452     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   885.078091607486     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.335078533332796     
 Born           1  2.684273642824751E-002
 Born           2  4.155359044175849E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   867.688593881440     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   867.323420380352     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.326350261989059     
 Born           1  2.626938232084763E-002
 Born           2  4.068140023032789E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   844.108740596748     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   843.614123666378     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.317020085012453     
 Born           1  2.554743462292835E-002
 Born           2  3.956865951703848E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   813.698027542446     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   813.119888598606     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.307672626735094     
 Born           1  2.466313117099114E-002
 Born           2  3.819072652557717E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   777.067734743788     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   776.441300813070     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.298808192859894     
 Born           1  2.364068426366484E-002
 Born           2  3.658247234074819E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   736.478445062746     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   735.824663535522     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.290773004196242     
 Born           1  2.254475260567188E-002
 Born           2  3.484398146309976E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   695.275184894279     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   694.605676735480     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.283766842523512     
 Born           1  2.146315889235973E-002
 Born           2  3.311487835518667E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   656.874252015832     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   656.196138835830     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.277882731790029     
 Born           1  2.047970853997931E-002
 Born           2  3.153156991963471E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   623.933421576290     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   623.251580305414     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.273148202943782     
 Born           1  1.965414248417276E-002
 Born           2  3.019422628066219E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   598.065218014415     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   597.382813512795     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.269556859148735     
 Born           1  1.901754674050448E-002
 Born           2  2.915772801263373E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   580.006387622187     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.324933784822     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.267089264267163     
 Born           1  1.857938110263195E-002
 Born           2  2.844155613979802E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   569.965848465562     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   569.285444515283     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.265725211973052     
 Born           1  1.833804151080947E-002
 Born           2  2.804610581826855E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   532.910218975645     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   532.237346607766     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.260694483668907     
 Born           1  1.746197387517284E-002
 Born           2  2.660450488467774E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   429.976587252915     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   429.367169818440     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.245700118602203     
 Born           1  1.516310562857521E-002
 Born           2  2.277223789579789E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   362.465717626016     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   361.954998699578     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.232759817923563     
 Born           1  1.377833405136823E-002
 Born           2  2.043076982800744E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   339.658304322831     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   339.156393531369     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.228933986246454     
 Born           1  1.324309933022024E-002
 Born           2  1.955178543242986E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   311.308088530534     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   310.785373641456     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.226448631156131     
 Born           1  1.249797700475672E-002
 Born           2  1.834302543759187E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   294.928133298579     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   297.988552502716     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.223666616919281     
 Born           1  1.161466699785761E-002
 Born           2  1.689219438273257E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   297.709504032170     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   300.430588286471     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.220551457008842     
 Born           1  1.060675496324556E-002
 Born           2  1.521007379205473E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   300.844028105484     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   303.735540825837     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.217070825594264     
 Born           1  9.542239887862746E-003
 Born           2  1.339498305903697E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   304.364673870037     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   307.385840855589     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.213200255718548     
 Born           1  8.582042539910663E-003
 Born           2  1.171149130358014E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   308.307802932653     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   310.916188500561     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  0.208926985475690     
 Born           1  7.984716568137290E-003
 Born           2  1.063350141881910E-005
 end RHOVAL
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>> MPI comm >>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:35:  <<<<<<<<<<<<<<<<<<< MPI comm <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:35:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne         
   ========================== 
      1   s =  0.69631640
          p =  0.65287528
          d =  9.61696498
          ns   9.61696498
          ------------------- 
          TOT 10.96096602
   ========================== 
      2   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
      3   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
      4   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
      5   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
      6   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
      7   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
      8   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
      9   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
     10   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
     11   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
     12   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
   ========================== 
     13   s =  0.69625723
          p =  0.65213558
          d =  9.61595912
          ns   9.61595912
          ------------------- 
          TOT 10.95915419
 
############################################
 
22.11.2018 22:07:35:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
22.11.2018 22:07:35:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.960966
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.039034
 
  Atom    2 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom    3 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom    4 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom    5 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom    6 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom    7 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom    8 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom    9 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom   10 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom   11 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom   12 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
  Atom   13 charge in wigner seitz cell =   28.959154
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.040846
 
                    TOTAL mag. moment in unit cell =     0.000000
22.11.2018 22:07:35:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:35:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
22.11.2018 22:07:35:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:35:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
22.11.2018 22:07:36:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:36:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:36:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.7542D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.0013D-01
      rms-error for atom  2 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   2 :v+ + v- =  9.6932D-02
      rms-error for atom  3 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   3 :v+ + v- =  9.6932D-02
      rms-error for atom  4 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   4 :v+ + v- =  9.6932D-02
      rms-error for atom  5 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   5 :v+ + v- =  9.6932D-02
      rms-error for atom  6 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   6 :v+ + v- =  9.6932D-02
      rms-error for atom  7 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.6932D-02
      rms-error for atom  8 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   8 :v+ + v- =  9.6932D-02
      rms-error for atom  9 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.6932D-02
      rms-error for atom 10 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom  10 :v+ + v- =  9.6932D-02
      rms-error for atom 11 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom  11 :v+ + v- =  9.6932D-02
      rms-error for atom 12 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom  12 :v+ + v- =  9.6932D-02
      rms-error for atom 13 :v+ + v- =  6.1989D-02
      rms-error non spherical contribution for atom  13 :v+ + v- =  9.6932D-02
      ITERATION   1 average rms-error : v+ + v- =  1.1551D-01
22.11.2018 22:07:36:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms
  1.048237932929967E-017
 cutting pot. ispin           1 iatom           1 ilm           3 rms
  1.005581917153445E-017
 cutting pot. ispin           1 iatom           1 ilm           4 rms
  2.109561688107483E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms
  8.088332612752971E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms
  5.966200594976859E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms
  2.518034015117691E-013
 cutting pot. ispin           1 iatom           1 ilm           8 rms
  5.289597987116532E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms
  2.960953712226637E-017
 cutting pot. ispin           1 iatom           1 ilm          10 rms
  2.251160801856371E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms
  5.610373200051188E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms
  2.735296044137902E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms
  6.492327935478991E-018
 cutting pot. ispin           1 iatom           1 ilm          14 rms
  8.623093673131752E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms
  3.081661135009762E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms
  2.399955727028151E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms
  8.221363391331028E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms
  3.342165820971222E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms
  4.136545164065216E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms
  6.124206668502487E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms
  4.969389267115979E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms
  3.056420387761732E-017
 cutting pot. ispin           1 iatom           1 ilm          24 rms
  7.254166600505742E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms
  8.390879937011064E-017
 cutting pot. ispin           1 iatom           2 ilm           6 rms
  1.620363894149603E-017
 cutting pot. ispin           1 iatom           2 ilm           8 rms
  7.725734167534103E-018
 cutting pot. ispin           1 iatom           2 ilm           9 rms
  3.957452573402188E-017
 cutting pot. ispin           1 iatom           2 ilm          11 rms
  1.418313158811909E-017
 cutting pot. ispin           1 iatom           2 ilm          13 rms
  1.734240463564252E-017
 cutting pot. ispin           1 iatom           2 ilm          15 rms
  1.791053631616135E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms
  1.464075435578768E-017
 cutting pot. ispin           1 iatom           2 ilm          18 rms
  4.960508857191574E-018
 cutting pot. ispin           1 iatom           2 ilm          20 rms
  7.646565078139817E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms
  6.193423356596556E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms
  3.765699613934708E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms
  9.177185783921664E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms
  5.303356603162539E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms
  2.511795953403183E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms
  1.262198193762489E-017
 cutting pot. ispin           1 iatom           3 ilm          10 rms
  7.829202692402563E-018
 cutting pot. ispin           1 iatom           3 ilm          11 rms
  1.387749956863646E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms
  3.019078281773554E-017
 cutting pot. ispin           1 iatom           3 ilm          17 rms
  8.848844709161228E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms
  4.480081645980249E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms
  5.821818211479773E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms
  6.395279598430356E-018
 cutting pot. ispin           1 iatom           4 ilm           4 rms
  2.165426541944195E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms
  2.853031393211719E-017
 cutting pot. ispin           1 iatom           4 ilm           8 rms
  3.942375340642009E-017
 cutting pot. ispin           1 iatom           4 ilm          11 rms
  1.113396549926799E-017
 cutting pot. ispin           1 iatom           4 ilm          14 rms
  2.003115695848789E-017
 cutting pot. ispin           1 iatom           4 ilm          16 rms
  3.356317781670598E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms
  1.050914836282195E-017
 cutting pot. ispin           1 iatom           4 ilm          19 rms
  1.160004638725121E-017
 cutting pot. ispin           1 iatom           4 ilm          22 rms
  8.243029070443314E-018
 cutting pot. ispin           1 iatom           4 ilm          24 rms
  1.091687325710782E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms
  1.624827429430751E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms
  1.001863246402451E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms
  1.258556702794772E-017
 cutting pot. ispin           1 iatom           5 ilm          10 rms
  1.994095274025505E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms
  1.245535226970751E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms
  1.780448524420587E-017
 cutting pot. ispin           1 iatom           5 ilm          17 rms
  1.012549251530788E-017
 cutting pot. ispin           1 iatom           5 ilm          18 rms
  5.328406008686554E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms
  5.318297281486237E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms
  8.612364919226177E-018
 cutting pot. ispin           1 iatom           6 ilm           3 rms
  2.821546145594744E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms
  2.932687795811525E-017
 cutting pot. ispin           1 iatom           6 ilm           8 rms
  3.132840987552459E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms
  2.816414323559293E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms
  1.213160424017803E-017
 cutting pot. ispin           1 iatom           6 ilm          13 rms
  8.030837364101759E-018
 cutting pot. ispin           1 iatom           6 ilm          15 rms
  1.567265503387299E-017
 cutting pot. ispin           1 iatom           6 ilm          17 rms
  1.224502067876573E-017
 cutting pot. ispin           1 iatom           6 ilm          18 rms
  6.283420582401260E-018
 cutting pot. ispin           1 iatom           6 ilm          20 rms
  9.357187584198498E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms
  6.918123760092438E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms
  3.538064897294427E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms
  9.014656302495170E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms
  3.765434633729739E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms
  1.186241891592318E-017
 cutting pot. ispin           1 iatom           7 ilm           8 rms
  3.694373579183160E-017
 cutting pot. ispin           1 iatom           7 ilm          11 rms
  1.038958309889474E-017
 cutting pot. ispin           1 iatom           7 ilm          14 rms
  2.988884174818613E-017
 cutting pot. ispin           1 iatom           7 ilm          16 rms
  4.068650955394348E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms
  8.603801281844887E-018
 cutting pot. ispin           1 iatom           7 ilm          19 rms
  1.014349925528913E-017
 cutting pot. ispin           1 iatom           7 ilm          22 rms
  8.745613392827338E-018
 cutting pot. ispin           1 iatom           7 ilm          24 rms
  9.130327270863552E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms
  2.158485326436933E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms
  1.845190946445711E-017
 cutting pot. ispin           1 iatom           8 ilm           8 rms
  5.736720173011605E-017
 cutting pot. ispin           1 iatom           8 ilm          11 rms
  1.160809379450865E-017
 cutting pot. ispin           1 iatom           8 ilm          14 rms
  1.681984425903463E-017
 cutting pot. ispin           1 iatom           8 ilm          16 rms
  2.249538799773678E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms
  9.016907163013747E-018
 cutting pot. ispin           1 iatom           8 ilm          19 rms
  9.864427837389199E-018
 cutting pot. ispin           1 iatom           8 ilm          22 rms
  7.407433965833707E-018
 cutting pot. ispin           1 iatom           8 ilm          24 rms
  1.038832150565347E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms
  8.515773529761653E-018
 cutting pot. ispin           1 iatom           9 ilm           6 rms
  6.694577102702594E-018
 cutting pot. ispin           1 iatom           9 ilm           8 rms
  8.229568805633658E-018
 cutting pot. ispin           1 iatom           9 ilm           9 rms
  2.751929609727140E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms
  1.481392498541801E-017
 cutting pot. ispin           1 iatom           9 ilm          13 rms
  7.556739268620629E-018
 cutting pot. ispin           1 iatom           9 ilm          15 rms
  1.544170976130753E-017
 cutting pot. ispin           1 iatom           9 ilm          17 rms
  1.161445903532344E-017
 cutting pot. ispin           1 iatom           9 ilm          18 rms
  3.612369852774575E-018
 cutting pot. ispin           1 iatom           9 ilm          20 rms
  9.018257574949159E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms
  5.822124889104978E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms
  3.421696355661415E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms
  9.918245797498693E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms
  8.532833934531372E-018
 cutting pot. ispin           1 iatom          10 ilm           5 rms
  3.505030196114675E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms
  5.278735760910263E-018
 cutting pot. ispin           1 iatom          10 ilm          10 rms
  7.385819472854227E-018
 cutting pot. ispin           1 iatom          10 ilm          11 rms
  1.355586411724613E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms
  8.472374562916654E-018
 cutting pot. ispin           1 iatom          10 ilm          17 rms
  8.266574174684278E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms
  3.522641805503085E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms
  6.617208916813532E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms
  7.892816599516505E-018
 cutting pot. ispin           1 iatom          11 ilm           4 rms
  2.143846078901988E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms
  1.623382812328970E-017
 cutting pot. ispin           1 iatom          11 ilm           8 rms
  5.826022562349374E-017
 cutting pot. ispin           1 iatom          11 ilm          11 rms
  1.147173948013325E-017
 cutting pot. ispin           1 iatom          11 ilm          14 rms
  1.710659689294453E-017
 cutting pot. ispin           1 iatom          11 ilm          16 rms
  2.175458447839093E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms
  9.658757587800732E-018
 cutting pot. ispin           1 iatom          11 ilm          19 rms
  8.286588468095065E-018
 cutting pot. ispin           1 iatom          11 ilm          22 rms
  5.404138041739113E-018
 cutting pot. ispin           1 iatom          11 ilm          24 rms
  1.006659190305989E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms
  1.065010044228054E-017
 cutting pot. ispin           1 iatom          12 ilm           5 rms
  1.723895227329625E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms
  6.662672404620057E-018
 cutting pot. ispin           1 iatom          12 ilm          10 rms
  1.142346076437355E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms
  1.420210796901282E-017
 cutting pot. ispin           1 iatom          12 ilm          12 rms
  7.324628300759345E-018
 cutting pot. ispin           1 iatom          12 ilm          17 rms
  1.081966207311234E-017
 cutting pot. ispin           1 iatom          12 ilm          18 rms
  4.439037738225425E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms
  5.876704013768320E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms
  8.994595106700849E-018
 cutting pot. ispin           1 iatom          13 ilm           3 rms
  1.053684214957038E-016
 cutting pot. ispin           1 iatom          13 ilm           6 rms
  6.495861455592113E-018
 cutting pot. ispin           1 iatom          13 ilm           8 rms
  7.834745511531238E-018
 cutting pot. ispin           1 iatom          13 ilm           9 rms
  2.782403046753669E-017
 cutting pot. ispin           1 iatom          13 ilm          11 rms
  1.265936247693409E-017
 cutting pot. ispin           1 iatom          13 ilm          13 rms
  1.908651646870442E-017
 cutting pot. ispin           1 iatom          13 ilm          15 rms
  1.590812102277753E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms
  1.246279702436427E-017
 cutting pot. ispin           1 iatom          13 ilm          18 rms
  4.068206330936894E-018
 cutting pot. ispin           1 iatom          13 ilm          20 rms
  8.446178897106747E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms
  7.070799036726724E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms
  3.607125189904758E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms
  8.059340013988256E-018
22.11.2018 22:07:36:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:36:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25581310 p =    -0.16984340
                                d =    -1.96326934
                                ns      0.00186538
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86744726
                                   band energy per atom :   -2.3870604704

     coulomb  contribution :   0   1434.47766498  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00015326
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.47781824

     ex.-cor. contribution :   0   -130.68604640  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252092
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.68352548

     eff. pot. contribution     :  -2708.32401814
     total double counting contribution                 :  -1404.52972538

   Total contribution of atom  1 = -3309.39717264
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  2 = -3309.39836990
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  3 = -3309.39836990
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  4 = -3309.39836990
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  5 = -3309.39836990
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  6 = -3309.39836990
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  7 = -3309.39836990
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  8 = -3309.39836990
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom  9 = -3309.39836990
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom 10 = -3309.39836990
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom 11 = -3309.39836990
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom 12 = -3309.39836990
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.14614352 p =  -431.33424327

       valence  contribution :  s =    -0.25596919 p =    -0.17027565
                                d =    -1.96364423
                                ns      0.00187589
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1904.86839997
                                   band energy per atom :   -2.3880131781

     coulomb  contribution :   0   1434.37703961  1     -0.00000235
                               2     -0.00000006  3     -0.00000001
                               4      0.00004295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1434.37708014

     ex.-cor. contribution :   0   -130.68180472  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00252355
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.67928118

     eff. pot. contribution     :  -2708.22776889
     total double counting contribution                 :  -1404.52996993

   Total contribution of atom 13 = -3309.39836990
                                   sum of band energies :  -31.0432186079
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.17761146
                                eV  :  -585351.14414595
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
22.11.2018 22:07:36:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>> mpi_finalize >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
22.11.2018 22:07:36:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
