1
   Mn  3p53d5              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
                                  2.    2.    6.    2.    5.    5.
  1  0.00  7.506273 183  0   1  0.400 0.000 0.000 0.000 0.000 0.000
  2  0.00  2.854327 204  0   1  0.400 0.000 0.000 0.000 0.000 0.000
  3  0.00 -0.848516 172  0   1  0.500 0.000 0.000 0.000 0.000 0.000
  4  0.00  0.332287 234  0   2  0.500 0.500 0.500 0.500 0.500 0.500
  5  0.00  0.248525 178  0   3  0.750 0.333 0.333 0.750 0.750 0.750
  6  0.00 -0.211811 183  0   4  1.000 0.500 0.500 0.500 0.500 0.500
  7  0.00  0.079549 182  0   5  0.667 0.500 0.500 0.333 0.333 0.333
  8  0.00  1.353794 178 -1   2  0.500 0.500 0.500 0.500 0.500 0.500
  9  0.00  0.085924 210 -1   3  0.750 0.750 0.750 0.750 0.750 0.500
 10  0.00  0.040386 214 -1   4  1.000 1.000 1.000 1.000 1.000 0.750
 11  0.00  0.017730 196 -1   5  1.000 1.000 1.000 1.000 1.000 1.000
 12  0.00 -0.012012 177 -1   6  1.000 0.667 0.667 1.000 0.667 1.000
 13  0.00  0.006664 175 -1   7  1.000 0.444 0.444 0.667 0.444 0.667
 14  0.00 -0.001029 174 -1   8  0.667 0.296 0.296 0.444 0.296 0.444
 15  0.00 -0.000216 174 -1   9  0.667 0.296 0.444 0.444 0.444 0.444
 16  0.00 -0.000025 174 -1  10  1.000 0.296 0.444 0.444 0.444 0.444
 17  0.00  0.000002 219 -1  11  1.000 0.296 0.444 0.444 0.444 0.667
 18  0.00 -0.000001 172 -1  12  1.000 0.444 0.667 0.667 0.667 1.000
 19  0.00 -0.000001 178 -1  13  1.000 0.296 1.000 0.667 1.000 1.000
 20  0.00  0.000001 178 -1  14  1.000 0.444 1.000 0.444 1.000 1.000
 21  0.00  0.000000 175 -1  15  0.800 0.667 0.800 0.296 0.800 0.667
 22  0.00  0.000000 125 -1  16  0.800 0.800 0.800 0.198 0.533 0.444
 23  0.00  0.000000 167 -1  17  0.800 0.800 0.533 0.198 0.533 0.444
 24  0.00  0.000000 114 -1  18  0.800 0.800 0.800 0.296 0.800 0.667
 25  0.00  0.000000 162 -1  19  0.800 0.800 0.800 0.444 0.800 0.800


0    t(run)=  0.00,     t(job)=   0.00 seconds
1Mn  3p53d5            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   1.71555   0.00000   0.00000   0.00000   1.71555  0.000000  0.880780  0.000000  0.268140
    0.0076     1       5.55113  10.20448   0.00000   0.00000   5.55113  10.20448  1.584530  2.148481  0.480389  0.647049
    0.0151     2      14.88620  19.13846   0.00000   0.00000  14.88621  19.13846  2.594847  2.941589  0.774152  0.866676
    0.0227     3      22.72470  25.55415   0.00001   0.00002  22.72471  25.55417  3.203847  3.394559  0.928937  0.964743
    0.0303     4      27.62905  29.77985   0.00004   0.00015  27.62910  29.78000  3.524854  3.641260  0.977481  0.945526
    0.0454     5      29.91681  28.84892   0.00039   0.00089  29.91721  28.84981  3.615114  3.492571  0.853646  0.718352
    0.0606     6      27.25435  25.62325   0.00176   0.00319  27.25611  25.62644  3.307791  3.085840  0.552885  0.367830
    0.0757     7      24.26569  23.34471   0.00537   0.00852  24.27106  23.35324  2.844895  2.597920  0.171606 -0.029151
    0.0908     8      22.91487  23.40852   0.01289   0.02629  22.92777  23.43480  2.353950  1.897214 -0.229259 -0.612528
    0.1211     9      25.18156  27.50092   0.04757   0.07868  25.22913  27.57960  1.500535  1.170236 -0.956966 -1.251944
    0.1514    10      29.74648  31.50001   0.12128   0.17673  29.86777  31.67674  0.902882  0.690794 -1.493750 -1.683043
    0.1817    11      32.54035  32.80222   0.24594   0.32945  32.78630  33.13167  0.525040  0.396965 -1.823118 -1.918717
    0.2119    12      32.32782  29.62858   0.42735   0.66490  32.75517  30.29348  0.298877  0.167854 -1.975247 -1.993161
    0.2725    13      25.53871  21.08316   0.95264   1.28075  26.49135  22.36391  0.093475  0.051746 -1.918205 -1.784772
    0.3331    14      16.97890  13.61609   1.63720   2.00913  18.61610  15.62522  0.028412  0.015419 -1.619245 -1.440691
    0.3936    15      11.12804   9.47906   2.38398   2.75032  13.51202  12.22939  0.008289  0.004424 -1.262151 -1.092001
    0.4542    16       8.54083   8.13531   3.09838   3.71020  11.63921  11.84550  0.002347  0.000652 -0.935153 -0.669487
    0.5753    17       8.68896   9.36731   4.17976   4.49438  12.86872  13.86169  0.000179  0.000049 -0.467922 -0.321536
    0.6964    18       9.75484   9.72768   4.66072   4.69694  14.41556  14.42462  0.000013  0.000004 -0.218330 -0.147059
    0.8175    19       9.32055   8.63299   4.62638   4.47322  13.94693  13.10621  0.000001  0.000000 -0.098553 -0.065865
    0.9386    20       7.77542   5.90989   4.25993   3.72766  12.03535   9.63754  0.000000  0.000000 -0.043968 -0.019500
    1.1809    21       4.21330   2.86995   3.14589   2.58440   7.35919   5.45435  0.000000  0.000000 -0.008417 -0.003541
    1.4231    22       1.89023   1.21340   2.07926   1.64496   3.96948   2.85836  0.000000  0.000000 -0.001464 -0.000598
    1.6653    23       0.76339   0.47256   1.28330   0.98928   2.04669   1.46184  0.000000  0.000000 -0.000242 -0.000097
    1.9075    24       0.28867   0.10437   0.75472   0.42767   1.04339   0.53204  0.000000  0.000000 -0.000039 -0.000006
    2.3920    25       0.03653   0.01247   0.23514   0.12604   0.27166   0.13851  0.000000  0.000000 -0.000001  0.000000
    2.8764    26       0.00417   0.00137   0.06610   0.03402   0.07028   0.03539  0.000000  0.000000  0.000000  0.000000
    3.3609    27       0.00044   0.00014   0.01722   0.00858   0.01766   0.00872  0.000000  0.000000  0.000000  0.000000
    3.8453    28       0.00004   0.00000   0.00422   0.00099   0.00427   0.00099  0.000000  0.000000  0.000000  0.000000
    4.8142    29       0.00000   0.00000   0.00022   0.00005   0.00022   0.00005  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  3p53d5            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  0.006688  0.000000  0.099769  0.000000  0.002455  0.000000  0.000007
    0.0076     1      0.025330  0.054146  0.178656  0.240449  0.009295  0.019863  0.000056  0.000183
    0.0151     2      0.091591  0.136302  0.287360  0.321225  0.033582  0.049944  0.000420  0.000794
    0.0227     3      0.187062  0.242793  0.343640  0.356020  0.068490  0.088812  0.001329  0.002047
    0.0303     4      0.302532  0.430707  0.359632  0.344981  0.110544  0.156964  0.002964  0.005451
    0.0454     5      0.565831  0.703384  0.307485  0.253473  0.205526  0.254464  0.008880  0.013307
    0.0606     6      0.839851  0.972535  0.188088  0.115494  0.302384  0.348201  0.018762  0.025253
    0.0757     7      1.099405  1.218972  0.039049 -0.038558  0.391087  0.430422  0.032770  0.041291
    0.0908     8      1.330187  1.525083 -0.115201 -0.259309  0.465761  0.523364  0.050783  0.072506
    0.1211     9      1.681669  1.800505 -0.384180 -0.485029  0.562765  0.584102  0.097541  0.125441
    0.1514    10      1.883956  1.935392 -0.559987 -0.609124  0.588322  0.576860  0.155747  0.188005
    0.1817    11      1.958655  1.957698 -0.633743 -0.635894  0.551412  0.513788  0.221786  0.256690
    0.2119    12      1.936371  1.846700 -0.618033 -0.532786  0.465799  0.345637  0.292352  0.364664
    0.2725    13      1.714509  1.559118 -0.398580 -0.233764  0.203590  0.050189  0.436494  0.506112
    0.3331    14      1.394716  1.231197 -0.053453  0.130408 -0.106077 -0.258976  0.572224  0.633897
    0.3936    15      1.075069  0.930280  0.309162  0.476721 -0.403989 -0.537967  0.690504  0.741664
    0.4542    16      0.798906  0.578562  0.629044  0.879802 -0.658922 -0.858180  0.787196  0.861417
    0.5753    17      0.411305  0.288535  1.055989  1.163515 -1.000580 -1.091191  0.914304  0.948090
    0.6964    18      0.200511  0.138446  1.213340  1.217746 -1.137883 -1.149227  0.965476  0.969221
    0.8175    19      0.095202  0.065316  1.188347  1.135193 -1.133350 -1.097396  0.961913  0.945856
    0.9386    20      0.044766  0.020961  1.066504  0.906748 -1.047346 -0.923266  0.923031  0.863441
    1.1809    21      0.009622  0.004323  0.743472  0.594094 -0.788302 -0.657863  0.793208  0.718944
    1.4231    22      0.001914  0.000839  0.465722  0.359734 -0.539705 -0.436940  0.644865  0.573577
    1.6653    23      0.000365  0.000158  0.274623  0.207653 -0.350016 -0.277964  0.506616  0.444809
    1.9075    24      0.000068  0.000012  0.155773  0.085997 -0.219150 -0.133847  0.388516  0.292463
    2.3920    25      0.000002  0.000000  0.046530  0.024775 -0.080245 -0.047418  0.216858  0.158770
    2.8764    26      0.000000  0.000000  0.012991  0.006683 -0.027692 -0.016003  0.114982  0.082484
    3.3609    27      0.000000  0.000000  0.003385  0.001697 -0.009141 -0.005158  0.058679  0.041435
    3.8453    28      0.000000  0.000000  0.000844  0.000205 -0.002883 -0.000883  0.029066  0.014057
    4.8142    29      0.000000  0.000000  0.000049  0.000012 -0.000265 -0.000078  0.006666  0.003110
    5.7831    30      0.000000  0.000000  0.000003  0.000001 -0.000023 -0.000007  0.001431  0.000650
    6.7520    31      0.000000  0.000000  0.000000  0.000000 -0.000002 -0.000001  0.000293  0.000131
    7.7210    32      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000058  0.000011
    9.6588    33      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000002  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  3p53d5            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    2.    -488.44432    272.177  0.000E+00  1.273E+03  2.493E+01  6.086E-02  4.982E-03  5.135E-04  6.396E-05  1.575E-06
  2s    2.     -62.09896     82.998  0.000E+00  1.204E+02  5.342E+00  2.775E-01  9.089E-02  3.402E-02  1.441E-02  3.636E-03
  2p    6.     -52.82199    505.048  4.139E+02  3.723E+01  5.206E+00  2.464E-01  7.455E-02  2.687E-02  1.128E-02  2.955E-03
  3s    2.     -10.43469     30.888  0.000E+00  1.733E+01  1.663E+00  8.430E-01  8.167E-01  8.844E-01  1.063E+00  2.066E+00
  3p    5.      -7.78853    185.401  5.025E+01  5.141E+00  1.533E+00  8.879E-01  9.221E-01  1.087E+00  1.442E+00  3.525E+00
  3d    5.      -3.76492    140.748  4.751E+00  2.061E+00  1.245E+00  1.028E+00  1.312E+00  2.021E+00  3.665E+00  1.816E+01

       22.                                      3.080E+03  1.090E+02  1.342E+01  1.344E+01  1.754E+01  2.776E+01  1.126E+02

        1.                                      1.400E+02  4.954E+00  6.101E-01  6.111E-01  7.972E-01  1.262E+00  5.118E+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 -629.90627  -483.94023  -26.44759   21.78381   -4.664  -488.60400
  2s    2.      0.00000       0.000   0.00000       0.000 -154.25553   -60.71743   -3.06798    2.00710   -1.061   -61.77830
  2p    6.      0.48332   53038.762   0.51176   56159.395 -151.96758   -52.67191   -0.41680   -0.01027   -0.417   -53.08871
  3s    2.      0.00000       0.000   0.00000       0.000  -59.40884   -10.21128   -0.44266    0.27775   -0.165   -10.37619
  3p    5.      0.05860    6430.139   0.06165    6765.726  -55.83306    -7.85424   -0.06368   -0.00120   -0.064    -7.91791
  3d    5.      0.00343     376.653   0.00410     450.430  -47.76995    -4.05321   -0.00786   -0.00041   -0.008    -4.06106
1slater integrals


 Mn  3p53d5              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, 1s)       0   30.9147902 ryd  =  3392505.988 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 1s, 2s)       0    9.1717676 ryd  =  1006485.130 cm-1   1.000         0    0.8368646 ryd  =    91835.273 cm-1   0.365
 
 ( 1s, 2p)       0   10.1863796 ryd  =  1117825.920 cm-1   1.000         1    1.6837623 ryd  =   184771.546 cm-1   1.000
 
 ( 1s, 3s)       0    3.1200229 ryd  =   342382.923 cm-1   1.000         0    0.1073815 ryd  =    11783.757 cm-1   0.352
 
 ( 1s, 3p)       0    3.0367661 ryd  =   333246.549 cm-1   1.000         1    0.1939308 ryd  =    21281.442 cm-1   0.998
 
 ( 1s, 3d)       0    2.4904499 ryd  =   273295.274 cm-1   1.000         2    0.0034344 ryd  =      376.882 cm-1   1.000
 
 ( 2s, 2s)       0    6.5202750 ryd  =   715517.458 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 2s, 2p)       0    6.8718830 ryd  =   754101.967 cm-1   1.000         1    3.9862513 ryd  =   437440.503 cm-1   0.958
 
 ( 2s, 3s)       0    2.7954515 ryd  =   306765.338 cm-1   1.000         0    0.1822401 ryd  =    19998.543 cm-1   0.248
 
 ( 2s, 3p)       0    2.7033683 ryd  =   296660.371 cm-1   1.000         1    0.1593510 ryd  =    17486.747 cm-1   0.460
 
 ( 2s, 3d)       0    2.4481997 ryd  =   268658.855 cm-1   1.000         2    0.2984687 ryd  =    32753.149 cm-1   0.999
 
 ( 2p, 2p)       0    7.4133460 ryd  =   813520.671 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 2p, 2p)       2    3.4941340 ryd  =   383436.872 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 2p, 3s)       0    2.8341077 ryd  =   311007.360 cm-1   1.000         1    0.2263721 ryd  =    24841.467 cm-1   0.524
 
 ( 2p, 3p)       0    2.7524606 ryd  =   302047.627 cm-1   1.000         0    0.2062615 ryd  =    22634.586 cm-1   0.291
 ( 2p, 3p)       2    0.5389462 ryd  =    59142.502 cm-1   1.000         2    0.2162351 ryd  =    23729.063 cm-1   0.757
 
 ( 2p, 3d)       0    2.4577857 ryd  =   269710.793 cm-1   1.000         1    0.3299801 ryd  =    36211.130 cm-1   1.000
 ( 2p, 3d)       2    0.4589357 ryd  =    50362.366 cm-1   1.000         3    0.1873081 ryd  =    20554.690 cm-1   1.000
 
 ( 3s, 3s)       0    2.1365303 ryd  =   234457.094 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 3s, 3p)       0    2.0827401 ryd  =   228554.304 cm-1   1.000         1    1.3892699 ryd  =   152454.742 cm-1   0.997
 
 ( 3s, 3d)       0    1.9388800 ryd  =   212767.482 cm-1   1.000         2    0.8647274 ryd  =    94892.861 cm-1   0.966
 
 ( 3p, 3p)       0    2.0335667 ryd  =   223158.141 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3p, 3p)       2    1.0264716 ryd  =   112642.233 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 3p, 3d)       0    1.8952995 ryd  =   207985.073 cm-1   1.000         1    1.1312466 ryd  =   124139.961 cm-1   0.957
 ( 3p, 3d)       2    0.9112578 ryd  =    99998.977 cm-1   1.000         3    0.6889601 ryd  =    75604.632 cm-1   0.990
 
 ( 3d, 3d)       0    1.7847572 ryd  =   195854.457 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3d, 3d)       2    0.8428521 ryd  =    92492.326 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3d, 3d)       4    0.5278173 ryd  =    57921.251 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
1  Mn  3p53d5              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    2.    -488.44488   -488.44488-0.08246   -488.52734   -488.52734  0.1810  0.1810  -0.08205   0.00000-0.0821
  2s    2.     -62.09906    -62.09906-0.08102    -62.18008    -62.18008  0.5076  0.5073  -0.21926  -0.05851-0.0787
  2p    6.     -52.82208    -52.82208-0.08124    -52.90333    -52.90333  0.5504  0.5499  -0.70249  -0.07994-0.0803-0.0805-0.0809
  3s    2.     -10.43470    -10.43470-0.07742    -10.51212    -10.51212  1.2383  1.2337  -0.82982  -0.05523-0.0721
  3p    5.      -7.78858     -7.78858-0.07699     -7.86557     -7.86557  1.4333  1.4262  -1.20272  -0.07299-0.0741-0.0748-0.0757
  3d    5.      -3.76490     -3.76490-0.07523     -3.84013     -3.84013  2.0615  2.0412  -1.57532  -0.07358-0.0742-0.0746-0.0752

0                           ecorrt=  -1.73037 (old)              ect=  -1.57532 (new)     etotrl=      0.00000 +  0.00000 +  0.00000

      etot=  -2306.80948  -2306.80948          -2308.53984  -2308.53984  -2308.38480  -2308.38480  -2308.38480


 Mn  3p53d5             8  -2308.3848 0   92.4923 1   57.9213 1    6.4301 2    0.3767 2
    99.9990 3  124.1400 4   75.6046 4


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