1
   Mn  2p53d4              nconf=  1    z= 25    ncores= 5    nvales= 1    ion= 4    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
                                  2.    2.    5.    2.    6.    4.
  1  0.00  7.398950 183  0   1  0.400 0.000 0.000 0.000 0.000 0.000
  2  0.00  3.287734 200  0   1  0.400 0.000 0.000 0.000 0.000 0.000
  3  0.00  0.893034 222  0   1  0.500 0.000 0.000 0.000 0.000 0.000
  4  0.00  0.428838 224  0   2  0.500 0.500 0.500 0.500 0.500 0.500
  5  0.00 -0.053684 198  0   3  0.750 0.750 0.750 0.750 0.750 0.750
  6  0.00  1.095408 174 -1   2  0.500 0.500 0.500 0.500 0.500 0.500
  7  0.00  0.155863 186 -1   3  0.750 0.750 0.750 0.750 0.750 0.500
  8  0.00 -0.034133 161 -1   4  1.000 0.750 0.750 1.000 1.000 0.750
  9  0.00  0.032207 174 -1   5  1.000 1.000 1.000 1.000 1.000 1.000
 10  0.00 -0.021476 170 -1   6  0.667 1.000 1.000 0.667 0.667 1.000
 11  0.00  0.007846 170 -1   7  0.444 0.667 0.667 0.444 0.444 0.667
 12  0.00 -0.000393 170 -1   8  0.296 0.667 0.667 0.444 0.444 0.667
 13  0.00 -0.000080 170 -1   9  0.444 0.444 0.444 0.667 0.667 0.444
 14  0.00  0.000042 170 -1  10  0.667 0.667 0.667 1.000 0.667 0.667
 15  0.00 -0.000005 170 -1  11  1.000 1.000 1.000 1.000 1.000 1.000
 16  0.00  0.000006 170 -1  12  1.000 1.000 1.000 1.000 1.000 1.000
 17  0.00 -0.000003 170 -1  13  0.800 0.667 0.667 0.667 0.667 0.667
 18  0.00  0.000001 170 -1  14  0.533 0.444 0.444 0.667 0.667 0.667
 19  0.00  0.000000 171 -1  15  0.533 0.444 0.444 0.667 0.667 0.667
 20  0.00  0.000000 169 -1  16  0.800 0.667 0.667 0.667 0.667 0.667
 21  0.00  0.000000 170 -1  17  0.800 0.667 0.667 0.444 0.444 0.667


0    t(run)=  1.00,     t(job)=   1.00 seconds
1Mn  2p53d4            nconf=  1      z= 25     ion= 4     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   1.72225   0.00000   0.00000   0.00000   1.72225  0.000000  0.881209  0.000000  0.271271
    0.0076     1       5.57234  10.24196   0.00000   0.00000   5.57234  10.24196  1.585298  2.149515  0.485986  0.654560
    0.0151     2      14.93747  19.19815   0.00000   0.00000  14.93747  19.19815  2.596081  2.942967  0.783089  0.876606
    0.0227     3      22.78558  25.60789   0.00001   0.00002  22.78559  25.60792  3.205318  3.396079  0.939479  0.975557
    0.0303     4      27.66681  29.75912   0.00005   0.00017  27.66686  29.75930  3.526384  3.642710  0.988268  0.955508
    0.0454     5      29.80496  28.61855   0.00046   0.00104  29.80543  28.61959  3.616383  3.493586  0.862032  0.724570
    0.0606     6      26.88415  25.09785   0.00206   0.00374  26.88621  25.10159  3.308502  3.086221  0.556548  0.368707
    0.0757     7      23.57500  22.48307   0.00629   0.00998  23.58129  22.49305  2.844935  2.597622  0.169594 -0.034047
    0.0908     8      21.88012  22.03118   0.01508   0.03068  21.89519  22.06186  2.353329  1.896020 -0.236939 -0.625248
    0.1211     9      23.47753  25.49414   0.05541   0.09143  23.53295  25.58557  1.498893  1.168283 -0.973738 -1.271595
    0.1514    10      27.46599  28.97920   0.14056   0.20419  27.60655  29.18339  0.900746  0.688586 -1.515058 -1.704840
    0.1817    11      29.81695  29.91834   0.28322   0.37801  30.10017  30.29635  0.522847  0.394853 -1.844347 -1.938476
    0.2119    12      29.32962  26.55166   0.48842   0.75340  29.81804  27.30505  0.296890  0.166190 -1.992804 -2.004808
    0.2725    13      22.58784  18.44685   1.06909   1.42229  23.65693  19.86913  0.092153  0.050743 -1.922982 -1.782724
    0.3331    14      14.80786  12.01094   1.79775   2.17996  16.60561  14.19090  0.027696  0.014948 -1.611103 -1.427573
    0.3936    15      10.13649   9.10062   2.55455   2.90911  12.69104  12.00974  0.007996  0.004247 -1.245328 -1.072721
    0.4542    16       8.73610   9.26034   3.23377   3.76680  11.96987  13.02714  0.002243  0.000618 -0.914541 -0.648840
    0.5753    17      10.38862  11.30761   4.12433   4.30766  14.51295  15.61527  0.000168  0.000045 -0.449452 -0.306183
    0.6964    18      11.68017  11.47278   4.33712   4.24205  16.01728  15.71483  0.000012  0.000003 -0.206207 -0.137837
    0.8175    19      10.79872   9.81577   4.05371   3.80109  14.85243  13.61686  0.000001  0.000000 -0.091728 -0.060915
    0.9386    20       8.67245   6.33900   3.50894   2.88085  12.18139   9.21985  0.000000  0.000000 -0.040424 -0.017683
    1.1809    21       4.34174   2.83737   2.27586   1.74580   6.61760   4.58317  0.000000  0.000000 -0.007493 -0.003090
    1.4231    22       1.78987   1.09842   1.30816   0.96146   3.09804   2.05988  0.000000  0.000000 -0.001251 -0.000500
    1.6653    23       0.65936   0.38870   0.69516   0.49554   1.35452   0.88424  0.000000  0.000000 -0.000198 -0.000078
    1.9075    24       0.22569   0.07333   0.34887   0.16745   0.57456   0.24078  0.000000  0.000000 -0.000030 -0.000005
    2.3920    25       0.02291   0.00694   0.07751   0.03481   0.10042   0.04175  0.000000  0.000000 -0.000001  0.000000
    2.8764    26       0.00205   0.00059   0.01524   0.00652   0.01729   0.00711  0.000000  0.000000  0.000000  0.000000
    3.3609    27       0.00017   0.00005   0.00274   0.00113   0.00291   0.00118  0.000000  0.000000  0.000000  0.000000
    3.8453    28       0.00001   0.00000   0.00046   0.00007   0.00047   0.00007  0.000000  0.000000  0.000000  0.000000
    4.8142    29       0.00000   0.00000   0.00001   0.00000   0.00001   0.00000  0.000000  0.000000  0.000000  0.000000
    5.7831    30       0.00000   0.00000   0.00000   0.00000   0.00000   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  2p53d4            nconf=  1      z= 25     ion= 4     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  0.006836  0.000000  0.104256  0.000000  0.002614  0.000000  0.000009
    0.0076     1      0.025888  0.055337  0.186682  0.251232  0.009896  0.021145  0.000068  0.000222
    0.0151     2      0.093604  0.139293  0.300216  0.335550  0.035748  0.053162  0.000508  0.000962
    0.0227     3      0.191160  0.248100  0.358899  0.371745  0.072897  0.094519  0.001611  0.002480
    0.0303     4      0.309127  0.440040  0.375410  0.359833  0.117636  0.166992  0.003590  0.006603
    0.0454     5      0.577996  0.718363  0.320331  0.263538  0.218588  0.270533  0.010755  0.016113
    0.0606     6      0.857534  0.992742  0.194849  0.118638  0.321332  0.369823  0.022713  0.030562
    0.0757     7      1.121899  1.243478  0.038436 -0.042927  0.415115  0.456545  0.039647  0.049940
    0.0908     8      1.356401  1.553737 -0.123205 -0.273887  0.493634  0.553624  0.061397  0.087582
    0.1211     9      1.711443  1.830131 -0.404016 -0.508540  0.593886  0.614591  0.117700  0.151185
    0.1514    10      1.912290  1.961452 -0.585501 -0.634999  0.616795  0.602084  0.187455  0.225939
    0.1817    11      1.981637  1.976988 -0.658457 -0.658096  0.572337  0.529554  0.266092  0.307411
    0.2119    12      1.951531  1.852948 -0.636574 -0.541426  0.475740  0.342671  0.349436  0.433992
    0.2725    13      1.711871  1.548409 -0.395288 -0.217996  0.187139  0.020762  0.516984  0.596299
    0.3331    14      1.377227  1.208435 -0.025837  0.168396 -0.147151 -0.309911  0.670400  0.738235
    0.3936    15      1.048566  0.901459  0.355605  0.529401 -0.462659 -0.602143  0.799147  0.852806
    0.4542    16      0.769005  0.549331  0.685698  0.938128 -0.726420 -0.926405  0.899134  0.970413
    0.5753    17      0.385105  0.266374  1.109216  1.207114 -1.063199 -1.143904  1.015423  1.037745
    0.6964    18      0.182512  0.124249  1.244847  1.236328 -1.178225 -1.176193  1.041287  1.029812
    0.8175    19      0.084235  0.056970  1.194322  1.129616 -1.146997 -1.098488  1.006691  0.974819
    0.9386    20      0.038475  0.017422  1.050843  0.875890 -1.037082 -0.894659  0.936608  0.848654
    1.1809    21      0.007701  0.003337  0.703739  0.550650 -0.747310 -0.609763  0.754298  0.660644
    1.4231    22      0.001427  0.000604  0.422329  0.318871 -0.488729 -0.386234  0.571875  0.490270
    1.6653    23      0.000254  0.000106  0.237728  0.175390 -0.301754 -0.233514  0.416881  0.351975
    1.9075    24      0.000044  0.000008  0.128264  0.067132 -0.179251 -0.103534  0.295328  0.204602
    2.3920    25      0.000001  0.000000  0.034331  0.017220 -0.058532 -0.032531  0.139202  0.093287
    2.8764    26      0.000000  0.000000  0.008462  0.004081 -0.017823 -0.009635  0.061719  0.040385
    3.3609    27      0.000000  0.000000  0.001942  0.000915 -0.005142 -0.002717  0.026172  0.016818
    3.8453    28      0.000000  0.000000  0.000428  0.000092 -0.001424 -0.000384  0.010726  0.004279
    4.8142    29      0.000000  0.000000  0.000019  0.000004 -0.000101 -0.000026  0.001670  0.000640
    5.7831    30      0.000000  0.000000  0.000001  0.000000 -0.000007 -0.000002  0.000242  0.000090
    6.7520    31      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000033  0.000012
    7.7210    32      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000004  0.000001
    9.6588    33      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  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  2p53d4            nconf=  1      z= 25     ion= 4     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    2.    -494.68522    272.306  0.000E+00  1.274E+03  2.494E+01  6.081E-02  4.971E-03  5.115E-04  6.357E-05  1.555E-06
  2s    2.     -65.88676     83.967  0.000E+00  1.230E+02  5.405E+00  2.745E-01  8.884E-02  3.282E-02  1.371E-02  3.356E-03
  2p    5.     -57.44399    516.174  4.292E+02  3.827E+01  5.287E+00  2.419E-01  7.164E-02  2.522E-02  1.032E-02  2.556E-03
  3s    2.     -12.43875     32.277  0.000E+00  1.883E+01  1.731E+00  8.135E-01  7.592E-01  7.893E-01  9.074E-01  1.596E+00
  3p    6.      -9.58502    197.380  5.633E+01  5.650E+00  1.611E+00  8.462E-01  8.352E-01  9.315E-01  1.164E+00  2.488E+00
  3d    4.      -5.59172    170.544  6.221E+00  2.512E+00  1.388E+00  9.071E-01  1.006E+00  1.329E+00  2.049E+00  7.188E+00

       21.                                      3.066E+03  1.058E+02  1.221E+01  1.110E+01  1.268E+01  1.707E+01  4.689E+01

        1.                                      1.460E+02  5.039E+00  5.816E-01  5.285E-01  6.037E-01  8.128E-01  2.233E+00



            --------------------zeta---------------------
  nl   wnl    ----blume-watson----     -----(r*vi)-----     i (ryd)      eps s       evel       edar   evel+edar    erel
                 (ryd)      (cm-1)     (ryd)      (cm-1)
  1s    2.      0.00000       0.000   0.00000       0.000 -629.92591  -490.20855  -26.47683   21.80681   -4.670  -494.87857
  2s    2.      0.00000       0.000   0.00000       0.000 -154.69992   -64.83358   -3.14499    2.05424   -1.091   -65.92433
  2p    5.      0.50311   55210.293   0.53263   58449.448 -152.70141   -57.15713   -0.43610   -0.00972   -0.436   -57.59322
  3s    2.      0.00000       0.000   0.00000       0.000  -60.66272   -12.07553   -0.48488    0.30321   -0.182   -12.25721
  3p    6.      0.06584    7225.518   0.06937    7612.539  -57.50897    -9.70708   -0.07257   -0.00134   -0.073    -9.77965
  3d    4.      0.00488     535.964   0.00564     618.380  -51.57881    -5.84147   -0.01098   -0.00051   -0.011    -5.85245
1slater integrals


 Mn  2p53d4              nconf=  1      z= 25     ion= 4     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500


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


 ( 1s, 1s)       0   30.9371703 ryd  =  3394961.922 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 1s, 2s)       0    9.2641253 ryd  =  1016620.218 cm-1   1.000         0    0.8534225 ryd  =    93652.296 cm-1   0.364
 
 ( 1s, 2p)       0   10.3400840 ryd  =  1134693.033 cm-1   1.000         1    1.7434406 ryd  =   191320.484 cm-1   1.000
 
 ( 1s, 3s)       0    3.2372380 ryd  =   355245.799 cm-1   1.000         0    0.1165669 ryd  =    12791.739 cm-1   0.351
 
 ( 1s, 3p)       0    3.1901292 ryd  =   350076.210 cm-1   1.000         1    0.2165475 ryd  =    23763.341 cm-1   0.998
 
 ( 1s, 3d)       0    2.7751368 ryd  =   304536.057 cm-1   1.000         2    0.0049342 ryd  =      541.464 cm-1   1.000
 
 ( 2s, 2s)       0    6.5908281 ryd  =   723259.765 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 2s, 2p)       0    6.9662758 ryd  =   764460.388 cm-1   1.000         1    4.0247858 ryd  =   441669.177 cm-1   0.957
 
 ( 2s, 3s)       0    2.8886365 ryd  =   316991.204 cm-1   1.000         0    0.1937390 ryd  =    21260.393 cm-1   0.246
 
 ( 2s, 3p)       0    2.8240007 ryd  =   309898.245 cm-1   1.000         1    0.1732496 ryd  =    19011.941 cm-1   0.456
 
 ( 2s, 3d)       0    2.7180093 ryd  =   298267.037 cm-1   1.000         2    0.3907772 ryd  =    42882.836 cm-1   0.999
 
 ( 2p, 2p)       0    7.5466815 ryd  =   828152.551 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 2p, 2p)       2    3.5678240 ryd  =   391523.417 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 2p, 3s)       0    2.9324351 ryd  =   321797.547 cm-1   1.000         1    0.2406825 ryd  =    26411.853 cm-1   0.524
 
 ( 2p, 3p)       0    2.8805791 ryd  =   316107.014 cm-1   1.000         0    0.2256164 ryd  =    24758.537 cm-1   0.292
 ( 2p, 3p)       2    0.5816122 ryd  =    63824.558 cm-1   1.000         2    0.2358706 ryd  =    25883.805 cm-1   0.755
 
 ( 2p, 3d)       0    2.7321866 ryd  =   299822.809 cm-1   1.000         1    0.4243269 ryd  =    46564.492 cm-1   1.000
 ( 2p, 3d)       2    0.5627500 ryd  =    61754.675 cm-1   1.000         3    0.2415747 ryd  =    26509.756 cm-1   1.000
 
 ( 3s, 3s)       0    2.2125881 ryd  =   242803.470 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 3s, 3p)       0    2.1705575 ryd  =   238191.142 cm-1   1.000         1    1.4462759 ryd  =   158710.431 cm-1   0.997
 
 ( 3s, 3d)       0    2.1023097 ryd  =   230701.817 cm-1   1.000         2    0.9449071 ryd  =   103691.560 cm-1   0.959
 
 ( 3p, 3p)       0    2.1321051 ryd  =   233971.478 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3p, 3p)       2    1.0768817 ryd  =   118174.104 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 3p, 3d)       0    2.0644081 ryd  =   226542.594 cm-1   1.000         1    1.2271918 ryd  =   134668.730 cm-1   0.948
 ( 3p, 3d)       2    1.0014514 ryd  =   109896.591 cm-1   1.000         3    0.7571252 ryd  =    83084.889 cm-1   0.988
 
 ( 3d, 3d)       0    2.0153408 ryd  =   221158.083 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3d, 3d)       2    0.9683826 ryd  =   106267.705 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3d, 3d)       4    0.6099350 ryd  =    66932.624 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
1  Mn  2p53d4              nconf=  1    z= 25    ncores= 5    nvales= 1    ion= 4    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    2.    -494.68565   -494.68565-0.08245   -494.76810   -494.76810  0.2248  0.2248  -0.08206   0.00000-0.0821
  2s    2.     -65.88686    -65.88686-0.08098    -65.96783    -65.96783  0.6160  0.6156  -0.21974  -0.05893-0.0788
  2p    5.     -57.44408    -57.44408-0.08122    -57.52530    -57.52530  0.6597  0.6592  -0.62234  -0.08002-0.0804-0.0806-0.0809
  3s    2.     -12.43874    -12.43874-0.07762    -12.51636    -12.51636  1.4177  1.4133  -0.75037  -0.05559-0.0724
  3p    6.      -9.58500     -9.58500-0.07725     -9.66224     -9.66224  1.6150  1.6085  -1.20169  -0.07349-0.0745-0.0752-0.0764
  3d    4.      -5.59171     -5.59171-0.07625     -5.66796     -5.66796  2.1145  2.1002  -1.50513  -0.07541-0.0758-0.0760-0.0762

0                           ecorrt=  -1.65669 (old)              ect=  -1.50513 (new)     etotrl=      0.00000 +  0.00000 +  0.00000

      etot=  -2259.28645  -2259.28645          -2260.94314  -2260.94314  -2260.79158  -2260.79158  -2260.79158


 Mn  2p53d4             8  -2260.7916 0  106.2677 1   66.9326 1   55.2103 2    0.5360 2
    61.7547 3   46.5645 4   26.5098 4


0    t(run)=  1.00,     t(job)=   1.00 seconds
