1
   Mn  1s13p63d5           nconf=  1    z= 25    ncores= 5    nvales= 1    ion= 3    r(i)/x(i)=0.30278249      ca1=0.700

 tolstb=1.000   tolk-2=0.20000   tolend= 0.5E-08   thresh= 0.1E-11   kut= 0    exf=0.000   corrf=0.000      ca0= 0.500

0rcn mod 36  ihf1= 2        mesh= 641   idb= 641   rdb=1984.285   emx=   0.00   r(mesh)=1984.285     irel= 1     ib= 641
0hfr      energy = e(av)

 it  time   delta  idel kut itp  1s    2s    2p    3s    3p    3d
                                  1.    2.    6.    2.    6.    5.
  1  0.00  7.283758 187  0   1  0.400 0.000 0.000 0.000 0.000 0.000
  2  0.00  3.015264 203  0   1  0.400 0.000 0.000 0.000 0.000 0.000
  3  0.00 -0.653866 167  0   1  0.500 0.000 0.000 0.000 0.000 0.000
  4  0.00  0.355353 230  0   2  0.500 0.500 0.500 0.500 0.500 0.500
  5  0.00  0.161297 172  0   3  0.750 0.500 0.500 0.500 0.500 0.750
  6  0.00  1.335102 176 -1   2  0.500 0.500 0.500 0.500 0.500 0.500
  7  0.00  0.076112 210 -1   3  0.750 0.750 0.750 0.750 0.750 0.500
  8  0.00  0.044343 209 -1   4  1.000 1.000 1.000 1.000 1.000 0.750
  9  0.00  0.010331 208 -1   5  1.000 1.000 1.000 1.000 1.000 1.000
 10  0.00 -0.002370 184 -1   6  0.667 1.000 1.000 1.000 1.000 1.000
 11  0.00  0.001350 173 -1   7  1.000 1.000 1.000 0.667 0.667 0.667
 12  0.00 -0.000307 171 -1   8  0.667 0.667 0.667 0.444 0.444 0.444
 13  0.00 -0.000028 168 -1   9  0.667 0.667 0.667 0.444 0.444 0.444
 14  0.00 -0.000003 164 -1  10  0.667 0.667 0.667 0.296 0.444 0.296
 15  0.00 -0.000001 161 -1  11  0.667 1.000 1.000 0.444 0.444 0.444
 16  0.00  0.000001 206 -1  12  0.444 1.000 1.000 0.667 0.296 0.667
 17  0.00  0.000000 206 -1  13  0.444 0.800 0.800 0.800 0.444 0.800
 18  0.00  0.000000 206 -1  14  0.667 0.800 0.800 0.800 0.667 0.800
 19  0.00  0.000000 201 -1  15  0.800 0.800 0.800 0.800 0.800 0.800
 20  0.00  0.000000 163 -1  16  0.800 0.800 0.800 0.533 0.800 0.800
 21  0.00  0.000000 181 -1  17  0.800 0.800 0.800 0.800 0.533 0.800


0    t(run)=  0.00,     t(job)=   0.00 seconds
1Mn  1s13p63d5         nconf=  1      z= 25     ion= 3     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500



                           rscore(i)           rsvale(i)           rsatom(i)           pnl( 1s)            pnl( 2s) 
    r (a0)    nc          1         6         1         6         1         6         1         6         1         6


    0.0000     0       0.00000   0.97357   0.00000   0.00000   0.00000   0.97357  0.000000  0.892595  0.000000  0.278141
    0.0076     1       3.14888   5.78572   0.00000   0.00000   3.14888   5.78572  1.605507  2.176329  0.498195  0.670793
    0.0151     2       8.43695  10.84571   0.00000   0.00000   8.43695  10.84571  2.627505  2.977222  0.802156  0.897436
    0.0227     3      12.88258  14.50218   0.00001   0.00003  12.88259  14.50221  3.240843  3.431531  0.961111  0.997144
    0.0303     4      15.71259  17.08318   0.00006   0.00021  15.71265  17.08339  3.560631  3.671951  1.009068  0.972918
    0.0454     5      17.46224  17.34068   0.00056   0.00125  17.46280  17.34192  3.638331  3.507126  0.874261  0.730494
    0.0606     6      17.11486  17.05494   0.00247   0.00446  17.11733  17.05940  3.313414  3.082914  0.555601  0.360778
    0.0757     7      17.31295  17.94628   0.00749   0.01185  17.32044  17.95812  2.834230  2.580572  0.154921 -0.054979
    0.0908     8      18.94443  21.79331   0.01785   0.03612  18.96229  21.82943  2.331086  1.866797 -0.263545 -0.660753
    0.1211     9      25.21660  28.55406   0.06488   0.10648  25.28148  28.66054  1.466633  1.135933 -1.014642 -1.314584
    0.1514    10      31.30929  33.19343   0.16290   0.23556  31.47219  33.42899  0.870258  0.661078 -1.557293 -1.744071
    0.1817    11      34.10209  34.06818   0.32534   0.43255  34.42743  34.50073  0.498822  0.374388 -1.878928 -1.967314
    0.2119    12      33.21261  29.72036   0.55694   0.85395  33.76955  30.57431  0.279803  0.154807 -2.015283 -2.014183
    0.2725    13      25.02319  20.26107   1.20606   1.59878  26.22926  21.85985  0.084898  0.046245 -1.920378 -1.770327
    0.3331    14      16.14816  13.01132   2.01566   2.44016  18.16382  15.45149  0.024939  0.013290 -1.591433 -1.403058
    0.3936    15      10.89960   9.69626   2.85707   3.25332  13.75668  12.94958  0.007018  0.003679 -1.218073 -1.044428
    0.4542    16       9.20730   9.54462   3.61849   4.22753  12.82579  13.77214  0.001918  0.000515 -0.886499 -0.623735
    0.5753    17      10.51978  11.30939   4.65271   4.89414  15.17249  16.20353  0.000137  0.000036 -0.428751 -0.290016
    0.6964    18      11.58391  11.31513   4.97160   4.91421  16.55551  16.22934  0.000009  0.000002 -0.194055 -0.128957
    0.8175    19      10.61462   9.63339   4.75331   4.51823  15.36794  14.15163  0.000001  0.000000 -0.085374 -0.056439
    0.9386    20       8.51115   6.24561   4.23424   3.59719  12.74539   9.84280  0.000000  0.000000 -0.037302 -0.016160
    1.1809    21       4.31437   2.85502   2.95547   2.36877   7.26984   5.22378  0.000000  0.000000 -0.006770 -0.002763
    1.4231    22       1.83022   1.14508   1.86236   1.44163   3.69258   2.58672  0.000000  0.000000 -0.001107 -0.000439
    1.6653    23       0.70283   0.42476   1.10156   0.83239   1.80439   1.25715  0.000000  0.000000 -0.000172 -0.000067
    1.9075    24       0.25346   0.08754   0.62288   0.34011   0.87634   0.42765  0.000000  0.000000 -0.000026 -0.000004
    2.3920    25       0.02930   0.00957   0.18046   0.09347   0.20976   0.10304  0.000000  0.000000 -0.000001  0.000000
    2.8764    26       0.00306   0.00096   0.04741   0.02362   0.05047   0.02458  0.000000  0.000000  0.000000  0.000000
    3.3609    27       0.00029   0.00009   0.01158   0.00559   0.01187   0.00568  0.000000  0.000000  0.000000  0.000000
    3.8453    28       0.00003   0.00000   0.00267   0.00059   0.00270   0.00059  0.000000  0.000000  0.000000  0.000000
    4.8142    29       0.00000   0.00000   0.00012   0.00003   0.00012   0.00003  0.000000  0.000000  0.000000  0.000000
    5.7831    30       0.00000   0.00000   0.00001   0.00000   0.00001   0.00000  0.000000  0.000000  0.000000  0.000000
    6.7520    31       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
    7.7210    32       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
    9.6588    33       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   11.5966    34       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   13.5344    35       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   15.4722    36       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   19.3478    37       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   23.2234    38       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   27.0990    39       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   30.9746    40       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
1Mn  1s13p63d5         nconf=  1      z= 25     ion= 3     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500



                           pnl( 2p)            pnl( 3s)            pnl( 3p)            pnl( 3d) 
    r (a0)    nc          1         6         1         6         1         6         1         6         1         6


    0.0000     0      0.000000  0.007197  0.000000  0.104325  0.000000  0.002658  0.000000  0.000009
    0.0076     1      0.027254  0.058248  0.186764  0.251256  0.010063  0.021498  0.000067  0.000218
    0.0151     2      0.098504  0.146540  0.300099  0.335206  0.036335  0.054015  0.000501  0.000947
    0.0227     3      0.201032  0.260802  0.358245  0.370703  0.074037  0.095950  0.001585  0.002439
    0.0303     4      0.324799  0.461834  0.373912  0.357267  0.119351  0.169211  0.003530  0.006485
    0.0454     5      0.605836  0.751864  0.316576  0.258583  0.221158  0.273242  0.010552  0.015790
    0.0606     6      0.896092  1.035604  0.188781  0.111624  0.323932  0.372042  0.022229  0.029870
    0.0757     7      1.168225  1.292388  0.030707 -0.051116  0.416676  0.457174  0.038697  0.048673
    0.0908     8      1.407018  1.605272 -0.131571 -0.281693  0.493075  0.550015  0.059754  0.084997
    0.1211     9      1.760971  1.875334 -0.410118 -0.511987  0.586527  0.603037  0.113911  0.145934
    0.1514    10      1.951481  1.993533 -0.585595 -0.631307  0.600849  0.581765  0.180498  0.217053
    0.1817    11      2.006020  1.993498 -0.650788 -0.646471  0.547843  0.501216  0.255086  0.294126
    0.2119    12      1.960318  1.847622 -0.621182 -0.519543  0.443992  0.305625  0.333748  0.413267
    0.2725    13      1.695030  1.522992 -0.368746 -0.188786  0.146957 -0.020466  0.491134  0.565470
    0.3331    14      1.346045  1.173939  0.004147  0.197539 -0.187596 -0.348131  0.634926  0.698594
    0.3936    15      1.012745  0.865839  0.382679  0.553512 -0.497552 -0.632952  0.755920  0.806638
    0.4542    16      0.734693  0.519580  0.706276  0.951006 -0.752688 -0.943214  0.850704  0.919514
    0.5753    17      0.360892  0.247512  1.114835  1.206817 -1.071211 -1.144609  0.964646  0.989358
    0.6964    18      0.168283  0.113772  1.240326  1.229262 -1.173447 -1.167764  0.997156  0.991384
    0.8175    19      0.076667  0.051582  1.186181  1.121574 -1.136568 -1.087444  0.975019  0.950603
    0.9386    20      0.034680  0.015547  1.043761  0.872197 -1.026505 -0.887147  0.920243  0.848197
    1.1809    21      0.006794  0.002912  0.703992  0.554369 -0.744177 -0.611051  0.768826  0.688298
    1.4231    22      0.001232  0.000516  0.428584  0.326653 -0.493768 -0.394056  0.610305  0.536960
    1.6653    23      0.000215  0.000089  0.246153  0.183780 -0.311354 -0.243998  0.469374  0.408017
    1.9075    24      0.000037  0.000006  0.136156  0.073350 -0.189904 -0.113123  0.352953  0.260809
    2.3920    25      0.000001  0.000000  0.038741  0.020131 -0.066201 -0.038207  0.189981  0.136725
    2.8764    26      0.000000  0.000000  0.010279  0.005145 -0.021797 -0.012297  0.097378  0.068727
    3.3609    27      0.000000  0.000000  0.002540  0.001242 -0.006848 -0.003772  0.048118  0.033449
    3.8453    28      0.000000  0.000000  0.000603  0.000140 -0.002061 -0.000604  0.023104  0.010841
    4.8142    29      0.000000  0.000000  0.000032  0.000007 -0.000174 -0.000049  0.004991  0.002262
    5.7831    30      0.000000  0.000000  0.000002  0.000000 -0.000014 -0.000004  0.001011  0.000447
    6.7520    31      0.000000  0.000000  0.000000  0.000000 -0.000001  0.000000  0.000196  0.000085
    7.7210    32      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000037  0.000007
    9.6588    33      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000001  0.000000
   11.5966    34      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   13.5344    35      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   15.4722    36      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   19.3478    37      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   23.2234    38      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   27.0990    39      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   30.9746    40      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
1Mn  1s13p63d5         nconf=  1      z= 25     ion= 3     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500






  nl   wnl         ee          az      (r-3)      (r-2)      (r-1)      (r+1)      (r+2)      (r+3)      (r+4)      (r+6)

  1s    1.    -512.04633    275.825  0.000E+00  1.301E+03  2.524E+01  5.996E-02  4.826E-03  4.884E-04  5.967E-05  1.410E-06
  2s    2.     -65.96880     86.097  0.000E+00  1.284E+02  5.519E+00  2.701E-01  8.611E-02  3.134E-02  1.290E-02  3.071E-03
  2p    6.     -57.70500    543.495  4.613E+02  4.019E+01  5.418E+00  2.362E-01  6.840E-02  2.357E-02  9.453E-03  2.255E-03
  3s    2.     -11.00547     32.300  0.000E+00  1.877E+01  1.726E+00  8.156E-01  7.648E-01  8.018E-01  9.333E-01  1.702E+00
  3p    6.      -8.23201    200.744  5.654E+01  5.600E+00  1.604E+00  8.490E-01  8.440E-01  9.534E-01  1.214E+00  2.741E+00
  3d    5.      -3.95854    167.992  5.688E+00  2.323E+00  1.321E+00  9.720E-01  1.177E+00  1.725E+00  2.989E+00  1.363E+01

       22.                                      1.881E+03  8.847E+01  1.360E+01  1.306E+01  1.615E+01  2.417E+01  8.800E+01

        1.                                      8.551E+01  4.021E+00  6.183E-01  5.938E-01  7.343E-01  1.099E+00  4.000E+00



            --------------------zeta---------------------
  nl   wnl    ----blume-watson----     -----(r*vi)-----     i (ryd)      eps s       evel       edar   evel+edar    erel
                 (ryd)      (cm-1)     (ryd)      (cm-1)
  1s    1.      0.00000       0.000   0.00000       0.000 -630.14544  -502.85471  -27.31499   22.46796   -4.847  -507.70174
  2s    2.      0.00000       0.000   0.00000       0.000 -155.35345   -64.70438   -3.32786    2.16430   -1.164   -65.86793
  2p    6.      0.56960   62506.365   0.58241   63912.559 -153.65900   -57.57132   -0.47981   -0.00916   -0.480   -58.05113
  3s    2.      0.00000       0.000   0.00000       0.000  -60.60544   -10.63521   -0.48901    0.30435   -0.185   -10.81988
  3p    6.      0.06955    7631.696   0.07071    7759.453  -57.42450    -8.30319   -0.07445   -0.00116   -0.074    -8.37764
  3d    5.      0.00441     484.300   0.00519     570.002  -49.72761    -4.22531   -0.00998   -0.00051   -0.010    -4.23530
1slater integrals


 Mn  1s13p63d5           nconf=  1      z= 25     ion= 3     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500


0                k                   fk                     frac         k                   gk                     frac
                 -   -----------------------------------   -----         -   -----------------------------------   -----


 ( 1s, 2s)       0    9.4362155 ryd  =  1035504.928 cm-1   1.000         0    0.8955991 ryd  =    98280.637 cm-1   0.370
 
 ( 1s, 2p)       0   10.5905654 ryd  =  1162180.181 cm-1   1.000         1    1.8197244 ryd  =   199691.667 cm-1   1.000
 
 ( 1s, 3s)       0    3.2305537 ryd  =   354512.275 cm-1   1.000         0    0.1163106 ryd  =    12763.611 cm-1   0.356
 
 ( 1s, 3p)       0    3.1756174 ryd  =   348483.718 cm-1   1.000         1    0.2103165 ryd  =    23079.562 cm-1   0.998
 
 ( 1s, 3d)       0    2.6424068 ryd  =   289970.620 cm-1   1.000         2    0.0043062 ryd  =      472.546 cm-1   1.000
 
 ( 2s, 2s)       0    6.6984564 ryd  =   735070.604 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 2s, 2p)       0    7.1013674 ryd  =   779284.969 cm-1   1.000         1    4.0653106 ryd  =   446116.259 cm-1   0.954
 
 ( 2s, 3s)       0    2.8894548 ryd  =   317081.008 cm-1   1.000         0    0.1898910 ryd  =    20838.133 cm-1   0.247
 
 ( 2s, 3p)       0    2.8231794 ryd  =   309808.125 cm-1   1.000         1    0.1667150 ryd  =    18294.855 cm-1   0.454
 
 ( 2s, 3d)       0    2.5927804 ryd  =   284524.754 cm-1   1.000         2    0.3410455 ryd  =    37425.418 cm-1   0.999
 
 ( 2p, 2p)       0    7.7301741 ryd  =   848288.532 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 2p, 2p)       2    3.6519474 ryd  =   400754.898 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 2p, 3s)       0    2.9343927 ryd  =   322012.368 cm-1   1.000         1    0.2343639 ryd  =    25718.460 cm-1   0.527
 
 ( 2p, 3p)       0    2.8801167 ryd  =   316056.263 cm-1   1.000         0    0.2154928 ryd  =    23647.599 cm-1   0.290
 ( 2p, 3p)       2    0.5665426 ryd  =    62170.858 cm-1   1.000         2    0.2267953 ryd  =    24887.908 cm-1   0.756
 
 ( 2p, 3d)       0    2.6059321 ryd  =   285967.982 cm-1   1.000         1    0.3645780 ryd  =    40007.813 cm-1   1.000
 ( 2p, 3d)       2    0.4989058 ryd  =    54748.579 cm-1   1.000         3    0.2071274 ryd  =    22729.602 cm-1   1.000
 
 ( 3s, 3s)       0    2.2083388 ryd  =   242337.161 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 3s, 3p)       0    2.1660275 ryd  =   237694.034 cm-1   1.000         1    1.4417275 ryd  =   158211.298 cm-1   0.997
 
 ( 3s, 3d)       0    2.0309258 ryd  =   222868.343 cm-1   1.000         2    0.9020242 ryd  =    98985.714 cm-1   0.963
 
 ( 3p, 3p)       0    2.1271715 ryd  =   233430.081 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3p, 3p)       2    1.0722212 ryd  =   117662.675 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 3p, 3d)       0    1.9957502 ryd  =   219008.264 cm-1   1.000         1    1.1867592 ryd  =   130231.766 cm-1   0.955
 ( 3p, 3d)       2    0.9577353 ryd  =   105099.295 cm-1   1.000         3    0.7231842 ryd  =    79360.292 cm-1   0.990
 
 ( 3d, 3d)       0    1.8904619 ryd  =   207454.209 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3d, 3d)       2    0.8906882 ryd  =    97741.734 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3d, 3d)       4    0.5573270 ryd  =    61159.567 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
1  Mn  1s13p63d5           nconf=  1    z= 25    ncores= 5    nvales= 1    ion= 3    r(i)/x(i)=0.30278249      ca1=0.700

0tolstb=1.000   tolk-2=0.20000   tolend= 0.5E-08   thresh= 0.1E-11   kut=-1    exf=0.650   corrf=0.000      ca0= 0.500

0rcn mod 36  ihf1= 2          mesh= 641   idb= 641   rdb=1984.285   emx=   0.00   r(mesh)=1984.285     irel= 1


0               without correlation                with correlation
              -----------------------           -----------------------
  nl   wnl       eps fg      eps fgr    corr       eps fg      eps fgr     n*r     n*rc     ect     ec-----------------

  1s    1.    -512.04687   -512.04687-0.08217   -512.12905   -512.12905  0.1768  0.1768   0.00000   0.00000
  2s    2.     -65.96892    -65.96892-0.08109    -66.05001    -66.05001  0.4925  0.4922  -0.13522  -0.05644-0.0788
  2p    6.     -57.70510    -57.70510-0.08133    -57.78643    -57.78643  0.5266  0.5262  -0.61898  -0.08003-0.0804-0.0806-0.0810
  3s    2.     -11.00563    -11.00563-0.07773    -11.08336    -11.08336  1.2057  1.2015  -0.74662  -0.05526-0.0724
  3p    6.      -8.23202     -8.23202-0.07738     -8.30940     -8.30940  1.3941  1.3876  -1.19757  -0.07342-0.0745-0.0751-0.0763
  3d    5.      -3.95853     -3.95853-0.07578     -4.03430     -4.03430  2.0104  1.9915  -1.57347  -0.07441-0.0749-0.0753-0.0758

0                           ecorrt=  -1.73094 (old)              ect=  -1.57347 (new)     etotrl=      0.00000 +  0.00000 +  0.00000

      etot=  -1829.30680  -1829.30680          -1831.03775  -1831.03775  -1830.88027  -1830.88027  -1830.88027


 Mn  1s13p63d5          5  -1830.8803 0   97.7417 1   61.1596 1    0.4843 2    0.4725 4



0    t(run)=  0.00,     t(job)=   0.00 seconds
