[ADF-LIST] EDA-NOCV positive results

lbondi93 lbondi93 at gmail.com
Thu Jul 25 08:03:25 CEST 2019

Dear SCM support,

I am performing an EDA-NOCV analysis in transition metal systems and 
I've got a single positive pi-contribution (def. density 3 in attached 
output). I can hardly find responses online to this unexpected energy 
destabilisation term. I would expect always negative terms for any 
stabilisation interaction when we move from pro-molecules to the final 
molecule. Would you be kind enough to give me your opinion about the 
reliability of this term? How would you suggest me to interpret it?


Thank you, Luca.




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 Parallel Execution: Process Information
 ==============================================================================
 Rank   Node Name                              NodeID   MyNodeRank  NodeMaster
    0   d-chem2446.registry.otago.ac.nz           0          0          0
    1   d-chem2446.registry.otago.ac.nz           0          1         -1
    2   d-chem2446.registry.otago.ac.nz           0          2         -1
    3   d-chem2446.registry.otago.ac.nz           0          3         -1
    4   d-chem2446.registry.otago.ac.nz           0          4         -1
 ==============================================================================


May use up to 15528MB of RAM as shared memory on node 0
 

Title EDA-NOCV

xc
 lda vwn
 gga BP86
 dispersion Grimme3 BJDAMP
 end

charge 0

!solvent Acetone

atoms
Fe         0.00000        0.00000        0.00000 f=f1
N         -0.00649        0.00038       -1.98800 f=f2
N         -0.00920        1.91640       -0.30785 f=f2
N          0.02537        3.02598        0.46720 f=f2
N         -0.09091        3.64431       -1.66013 f=f2
C          0.03955       -1.06801       -2.80419 f=f2
H          0.07049       -2.04166       -2.31448 f=f2
N          0.04637       -1.02564       -4.13997 f=f2
C          0.00709        0.19021       -4.71274 f=f2
C         -0.04336        1.36549       -3.96896 f=f2
H         -0.07271        2.33955       -4.44899 f=f2
C         -0.05209        1.23534       -2.58135 f=f2
C         -0.07406        2.27715       -1.59176 f=f2
C         -0.02183        4.08175       -0.35050 f=f2
C          0.01675        5.46798        0.10450 f=f2
C         -0.62353        6.50957       -0.59093 f=f2
H         -1.18143        6.30352       -1.50145 f=f2
C         -0.56670        7.81298       -0.09862 f=f2
H         -1.07032        8.61309       -0.64052 f=f2
C          0.12245        8.09175        1.08558 f=f2
H          0.16552        9.11283        1.46438 f=f2
C          0.75294        7.05713        1.78532 f=f2
H          1.29091        7.26843        2.70910 f=f2
C          0.70219        5.75199        1.30105 f=f2
H          1.19859        4.94308        1.83501 f=f2
C         -0.11003        4.43299       -2.86082 f=f2
C          1.06136        5.06380       -3.28145 f=f2
H          1.97651        4.95201       -2.70153 f=f2
C          1.03351        5.82975       -4.44489 f=f2
H          1.94610        6.32535       -4.77793 f=f2
C         -0.14578        5.96933       -5.19698 f=f2
C         -1.30474        5.31719       -4.74867 f=f2
H         -2.22989        5.41313       -5.31762 f=f2
C         -1.29733        4.55146       -3.58203 f=f2
H         -2.20068        4.05459       -3.22947 f=f2
C         -0.15785        6.80064       -6.45129 f=f2
H         -1.14534        6.79169       -6.92756 f=f2
H          0.10893        7.84443       -6.23133 f=f2
H          0.57902        6.42694       -7.17657 f=f2
N          1.89935       -0.00007        0.00006 f=f2
C          3.06713       -0.01273        0.00520 f=f2
B          4.63025       -0.03119        0.01283 f=f2
H          5.02364        0.14630       -1.13197 f=f2
H          4.99978       -1.12131        0.42811 f=f2
H          5.02605        0.86411        0.74663 f=f2
N          0.00663       -0.00029        1.98798 f=f2
N          0.00973       -1.91639        0.30786 f=f2
N         -0.02444       -3.02604       -0.46711 f=f2
N          0.09363       -3.64415        1.66021 f=f2
C         -0.04000        1.06807        2.80416 f=f2
H         -0.07185        2.04170        2.31445 f=f2
N         -0.04626        1.02572        4.13992 f=f2
C         -0.00565       -0.19006        4.71271 f=f2
C          0.04538       -1.36532        3.96896 f=f2
C          0.05338       -1.23520        2.58134 f=f2
C          0.07549       -2.27700        1.59176 f=f2
C          0.02399       -4.08176        0.35065 f=f2
C         -0.01429       -5.46797       -0.10438 f=f2
C          0.62574       -6.50963        0.59119 f=f2
H          1.18334       -6.30369        1.50192 f=f2
C          0.56896       -7.81303        0.09880 f=f2
H          1.07232       -8.61317        0.64091 f=f2
C         -0.11982       -8.09175       -1.08558 f=f2
H         -0.16284       -9.11281       -1.46443 f=f2
C         -0.75005       -7.05708       -1.78547 f=f2
H         -1.28776       -7.26829       -2.70944 f=f2
C         -0.69941       -5.75195       -1.30115 f=f2
H         -1.19561       -4.94300       -1.83523 f=f2
C          0.11347       -4.43255        2.86111 f=f2
C         -1.05790       -5.06245        3.28311 f=f2
H         -1.97357       -4.95003        2.70414 f=f2
C         -1.02931       -5.82809        4.44674 f=f2
H         -1.94188       -6.32297        4.78091 f=f2
C          0.15065       -5.96815        5.19767 f=f2
C          1.30959       -5.31697        4.74794 f=f2
H          2.23527       -5.41330        5.31596 f=f2
C          1.30147       -4.55157        3.58108 f=f2
H          2.20484       -4.05546        3.22747 f=f2
C          0.16351       -6.79908        6.45224 f=f2
H          1.15142       -6.79035        6.92762 f=f2
H         -0.10385       -7.84283        6.23284 f=f2
H         -0.57257       -6.42487        7.17804 f=f2
N         -1.89931       -0.00007        0.00006 f=f2
C         -3.06711        0.01225       -0.00459 f=f2
B         -4.63023        0.03030       -0.01155 f=f2
H         -5.02305       -0.14930        1.13311 f=f2
H         -5.00024        1.12102       -0.42476 f=f2
H         -5.02611       -0.86388       -0.74671 f=f2
H          0.01713        0.22161       -5.80324 f=f2
H         -0.01513       -0.22143        5.80322 f=f2
H          0.07545       -2.33948        4.44876 f=f2

end

!relativistic scalar ZORA

fragoccupations
f1
T2.g 3//3
T1.u 3//3
A1.g 1//1
subend
!f2
!subend
!f3 78//78
end

symmetry NOSYM

ETSNOCV
PRINT ETSLOWDIN

BECKEGRID
  Quality Verygood
End

scf
 iterations 300
 converge 0.000000100 0.0000100000
end

Fragments
f1 ../F1-corr.t21
f2 ../4pym-F2.t21
End
WARNING: Input file parsing. Old input format detected (ADF2017 or older).
Converted input file:

Title EDA-NOCV
xc
 lda vwn
 gga BP86
 dispersion Grimme3 BJDAMP
 end
charge 0
atoms
Fe         0.00000        0.00000        0.00000 f=f1
N         -0.00649        0.00038       -1.98800 f=f2
N         -0.00920        1.91640       -0.30785 f=f2
N          0.02537        3.02598        0.46720 f=f2
N         -0.09091        3.64431       -1.66013 f=f2
C          0.03955       -1.06801       -2.80419 f=f2
H          0.07049       -2.04166       -2.31448 f=f2
N          0.04637       -1.02564       -4.13997 f=f2
C          0.00709        0.19021       -4.71274 f=f2
C         -0.04336        1.36549       -3.96896 f=f2
H         -0.07271        2.33955       -4.44899 f=f2
C         -0.05209        1.23534       -2.58135 f=f2
C         -0.07406        2.27715       -1.59176 f=f2
C         -0.02183        4.08175       -0.35050 f=f2
C          0.01675        5.46798        0.10450 f=f2
C         -0.62353        6.50957       -0.59093 f=f2
H         -1.18143        6.30352       -1.50145 f=f2
C         -0.56670        7.81298       -0.09862 f=f2
H         -1.07032        8.61309       -0.64052 f=f2
C          0.12245        8.09175        1.08558 f=f2
H          0.16552        9.11283        1.46438 f=f2
C          0.75294        7.05713        1.78532 f=f2
H          1.29091        7.26843        2.70910 f=f2
C          0.70219        5.75199        1.30105 f=f2
H          1.19859        4.94308        1.83501 f=f2
C         -0.11003        4.43299       -2.86082 f=f2
C          1.06136        5.06380       -3.28145 f=f2
H          1.97651        4.95201       -2.70153 f=f2
C          1.03351        5.82975       -4.44489 f=f2
H          1.94610        6.32535       -4.77793 f=f2
C         -0.14578        5.96933       -5.19698 f=f2
C         -1.30474        5.31719       -4.74867 f=f2
H         -2.22989        5.41313       -5.31762 f=f2
C         -1.29733        4.55146       -3.58203 f=f2
H         -2.20068        4.05459       -3.22947 f=f2
C         -0.15785        6.80064       -6.45129 f=f2
H         -1.14534        6.79169       -6.92756 f=f2
H          0.10893        7.84443       -6.23133 f=f2
H          0.57902        6.42694       -7.17657 f=f2
N          1.89935       -0.00007        0.00006 f=f2
C          3.06713       -0.01273        0.00520 f=f2
B          4.63025       -0.03119        0.01283 f=f2
H          5.02364        0.14630       -1.13197 f=f2
H          4.99978       -1.12131        0.42811 f=f2
H          5.02605        0.86411        0.74663 f=f2
N          0.00663       -0.00029        1.98798 f=f2
N          0.00973       -1.91639        0.30786 f=f2
N         -0.02444       -3.02604       -0.46711 f=f2
N          0.09363       -3.64415        1.66021 f=f2
C         -0.04000        1.06807        2.80416 f=f2
H         -0.07185        2.04170        2.31445 f=f2
N         -0.04626        1.02572        4.13992 f=f2
C         -0.00565       -0.19006        4.71271 f=f2
C          0.04538       -1.36532        3.96896 f=f2
C          0.05338       -1.23520        2.58134 f=f2
C          0.07549       -2.27700        1.59176 f=f2
C          0.02399       -4.08176        0.35065 f=f2
C         -0.01429       -5.46797       -0.10438 f=f2
C          0.62574       -6.50963        0.59119 f=f2
H          1.18334       -6.30369        1.50192 f=f2
C          0.56896       -7.81303        0.09880 f=f2
H          1.07232       -8.61317        0.64091 f=f2
C         -0.11982       -8.09175       -1.08558 f=f2
H         -0.16284       -9.11281       -1.46443 f=f2
C         -0.75005       -7.05708       -1.78547 f=f2
H         -1.28776       -7.26829       -2.70944 f=f2
C         -0.69941       -5.75195       -1.30115 f=f2
H         -1.19561       -4.94300       -1.83523 f=f2
C          0.11347       -4.43255        2.86111 f=f2
C         -1.05790       -5.06245        3.28311 f=f2
H         -1.97357       -4.95003        2.70414 f=f2
C         -1.02931       -5.82809        4.44674 f=f2
H         -1.94188       -6.32297        4.78091 f=f2
C          0.15065       -5.96815        5.19767 f=f2
C          1.30959       -5.31697        4.74794 f=f2
H          2.23527       -5.41330        5.31596 f=f2
C          1.30147       -4.55157        3.58108 f=f2
H          2.20484       -4.05546        3.22747 f=f2
C          0.16351       -6.79908        6.45224 f=f2
H          1.15142       -6.79035        6.92762 f=f2
H         -0.10385       -7.84283        6.23284 f=f2
H         -0.57257       -6.42487        7.17804 f=f2
N         -1.89931       -0.00007        0.00006 f=f2
C         -3.06711        0.01225       -0.00459 f=f2
B         -4.63023        0.03030       -0.01155 f=f2
H         -5.02305       -0.14930        1.13311 f=f2
H         -5.00024        1.12102       -0.42476 f=f2
H         -5.02611       -0.86388       -0.74671 f=f2
H          0.01713        0.22161       -5.80324 f=f2
H         -0.01513       -0.22143        5.80322 f=f2
H          0.07545       -2.33948        4.44876 f=f2
end
fragoccupations
f1
T2.g 3//3
T1.u 3//3
A1.g 1//1
subend
end
symmetry NOSYM
etsnocv
End
PRINT ETSLOWDIN
BECKEGRID
  Quality Verygood
End
scf
 iterations 300
 converge 0.000000100 0.0000100000
end
Fragments
f1 ../F1-corr.t21
f2 ../4pym-F2.t21
End

 *******************************************************************************
 *                                                                             *
 *  -------------------------------------                                      *
 *   Amsterdam Density Functional  (ADF)         2018                          *
 *  -------------------------------------                                      *
 *                                               r71698 2019-01-29             *
 *                                                                             *
 *                                                                             *
 *                              =================                              *
 *                              |               |                              *
 *                              |     A D F     |                              *
 *                              |               |                              *
 *                              =================                              *
 *                                                                             *
 *                                                                             *
 *   Online information and documentation:  https://www.scm.com/support/       *
 *   E-mail:  support at scm.com   info at scm.com                                   *
 *                                                                             *
 *   Scientific publications using ADF results must be properly referenced     *
 *   See the User Manuals (or the web site) for recommended citations          *
 *   The terms and conditions of the End User License Agreement apply to       *
 *   the use of ADF, https://www.scm.com/license-terms/                        *
 *                                                                             *
 *********************  x86_64_windows_intel / intelmpi  ***********************
 
 Licensed to: Dr. Anna Garden / University of Otago / Dunedin / NEW ZEALAND
 SCM User ID: u19702
  
 ADF 2018  RunTime: Jul19-2019 10:03:25  Nodes: 1  Procs: 5

 Temporary files are created in C:\SCMTMP\/kid_0.1315046044


Communication costs MPI_COMM_WORLD:      0.296 usec per message,   0.0074 usec per 8-byte item
Communication costs for intra-node:      0.298 usec per message,   0.0063 usec per 8-byte item

 EDA-NOCV



 ===========================
 A T T A C H E D   F I L E S
 ===========================
  



 ===============================
 M O D E L   P A R A M E T E R S
 ===============================
  
 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA:                               VWN                                      
    Gradient Corrections:              Becke88 Perdew86                        == Not Default ==

 SPIN  (restricted / unrestr.)
    Molecule:                          Restricted                               
    Fragments:                         UNrestricted                            == Not Default ==

 OTHER ASPECTS
    Relativistic Corrections:          ---                                      

    Nuclear Charge Density Model:      Point Charge Nuclei                      
    Core Treatment:                    Frozen Orbital(s)                        

    Hyperfine or Zeeman Interaction:   ---                                      

 Settings for Grimme 3 dispersion correction

      damping                        BJ
      s6                          1.000
      a1                          0.395
      s8                          3.282
      a2                          4.852

 Other (technical) parameters

      alpha                      14.000
      version                         4
 


 Fragment File(s)
 ----------------
 f1:
         file : ../F1-corr.t21
         jobid: ADF 2018  RunTime: May01-2019 16:18:12  Nodes: 1  Procs: 6
         title: F1
 f2:
         file : ../4pym-F2.t21
         jobid: ADF 2018  RunTime: May01-2019 17:01:05  Nodes: 1  Procs: 5
         title: F2



                                        ************************************
                                        *  R U N   T Y P E : SINGLE POINT  *
                                        ************************************
  



 ===============
 G E O M E T R Y  ***  3D  Molecule  ***
 ===============
  

 ATOMS
 =====                            X Y Z                    CHARGE
                                (Angstrom)             Nucl     +Core       At.Mass
                       --------------------------    ----------------       -------
    1  Fe              0.0000    0.0000    0.0000     26.00     16.00       55.9349
    2  N              -0.0065    0.0004   -1.9880      7.00      5.00       14.0031
    3  N              -0.0092    1.9164   -0.3078      7.00      5.00       14.0031
    4  N               0.0254    3.0260    0.4672      7.00      5.00       14.0031
    5  N              -0.0909    3.6443   -1.6601      7.00      5.00       14.0031
    6  C               0.0395   -1.0680   -2.8042      6.00      4.00       12.0000
    7  H               0.0705   -2.0417   -2.3145      1.00      1.00        1.0078
    8  N               0.0464   -1.0256   -4.1400      7.00      5.00       14.0031
    9  C               0.0071    0.1902   -4.7127      6.00      4.00       12.0000
   10  C              -0.0434    1.3655   -3.9690      6.00      4.00       12.0000
   11  H              -0.0727    2.3395   -4.4490      1.00      1.00        1.0078
   12  C              -0.0521    1.2353   -2.5813      6.00      4.00       12.0000
   13  C              -0.0741    2.2771   -1.5918      6.00      4.00       12.0000
   14  C              -0.0218    4.0818   -0.3505      6.00      4.00       12.0000
   15  C               0.0168    5.4680    0.1045      6.00      4.00       12.0000
   16  C              -0.6235    6.5096   -0.5909      6.00      4.00       12.0000
   17  H              -1.1814    6.3035   -1.5014      1.00      1.00        1.0078
   18  C              -0.5667    7.8130   -0.0986      6.00      4.00       12.0000
   19  H              -1.0703    8.6131   -0.6405      1.00      1.00        1.0078
   20  C               0.1224    8.0917    1.0856      6.00      4.00       12.0000
   21  H               0.1655    9.1128    1.4644      1.00      1.00        1.0078
   22  C               0.7529    7.0571    1.7853      6.00      4.00       12.0000
   23  H               1.2909    7.2684    2.7091      1.00      1.00        1.0078
   24  C               0.7022    5.7520    1.3011      6.00      4.00       12.0000
   25  H               1.1986    4.9431    1.8350      1.00      1.00        1.0078
   26  C              -0.1100    4.4330   -2.8608      6.00      4.00       12.0000
   27  C               1.0614    5.0638   -3.2814      6.00      4.00       12.0000
   28  H               1.9765    4.9520   -2.7015      1.00      1.00        1.0078
   29  C               1.0335    5.8297   -4.4449      6.00      4.00       12.0000
   30  H               1.9461    6.3253   -4.7779      1.00      1.00        1.0078
   31  C              -0.1458    5.9693   -5.1970      6.00      4.00       12.0000
   32  C              -1.3047    5.3172   -4.7487      6.00      4.00       12.0000
   33  H              -2.2299    5.4131   -5.3176      1.00      1.00        1.0078
   34  C              -1.2973    4.5515   -3.5820      6.00      4.00       12.0000
   35  H              -2.2007    4.0546   -3.2295      1.00      1.00        1.0078
   36  C              -0.1578    6.8006   -6.4513      6.00      4.00       12.0000
   37  H              -1.1453    6.7917   -6.9276      1.00      1.00        1.0078
   38  H               0.1089    7.8444   -6.2313      1.00      1.00        1.0078
   39  H               0.5790    6.4269   -7.1766      1.00      1.00        1.0078
   40  N               1.8993   -0.0001    0.0001      7.00      5.00       14.0031
   41  C               3.0671   -0.0127    0.0052      6.00      4.00       12.0000
   42  B               4.6302   -0.0312    0.0128      5.00      3.00       11.0093
   43  H               5.0236    0.1463   -1.1320      1.00      1.00        1.0078
   44  H               4.9998   -1.1213    0.4281      1.00      1.00        1.0078
   45  H               5.0260    0.8641    0.7466      1.00      1.00        1.0078
   46  N               0.0066   -0.0003    1.9880      7.00      5.00       14.0031
   47  N               0.0097   -1.9164    0.3079      7.00      5.00       14.0031
   48  N              -0.0244   -3.0260   -0.4671      7.00      5.00       14.0031
   49  N               0.0936   -3.6441    1.6602      7.00      5.00       14.0031
   50  C              -0.0400    1.0681    2.8042      6.00      4.00       12.0000
   51  H              -0.0718    2.0417    2.3144      1.00      1.00        1.0078
   52  N              -0.0463    1.0257    4.1399      7.00      5.00       14.0031
   53  C              -0.0056   -0.1901    4.7127      6.00      4.00       12.0000
   54  C               0.0454   -1.3653    3.9690      6.00      4.00       12.0000
   55  C               0.0534   -1.2352    2.5813      6.00      4.00       12.0000
   56  C               0.0755   -2.2770    1.5918      6.00      4.00       12.0000
   57  C               0.0240   -4.0818    0.3506      6.00      4.00       12.0000
   58  C              -0.0143   -5.4680   -0.1044      6.00      4.00       12.0000
   59  C               0.6257   -6.5096    0.5912      6.00      4.00       12.0000
   60  H               1.1833   -6.3037    1.5019      1.00      1.00        1.0078
   61  C               0.5690   -7.8130    0.0988      6.00      4.00       12.0000
   62  H               1.0723   -8.6132    0.6409      1.00      1.00        1.0078
   63  C              -0.1198   -8.0917   -1.0856      6.00      4.00       12.0000
   64  H              -0.1628   -9.1128   -1.4644      1.00      1.00        1.0078
   65  C              -0.7500   -7.0571   -1.7855      6.00      4.00       12.0000
   66  H              -1.2878   -7.2683   -2.7094      1.00      1.00        1.0078
   67  C              -0.6994   -5.7519   -1.3012      6.00      4.00       12.0000
   68  H              -1.1956   -4.9430   -1.8352      1.00      1.00        1.0078
   69  C               0.1135   -4.4325    2.8611      6.00      4.00       12.0000
   70  C              -1.0579   -5.0624    3.2831      6.00      4.00       12.0000
   71  H              -1.9736   -4.9500    2.7041      1.00      1.00        1.0078
   72  C              -1.0293   -5.8281    4.4467      6.00      4.00       12.0000
   73  H              -1.9419   -6.3230    4.7809      1.00      1.00        1.0078
   74  C               0.1506   -5.9681    5.1977      6.00      4.00       12.0000
   75  C               1.3096   -5.3170    4.7479      6.00      4.00       12.0000
   76  H               2.2353   -5.4133    5.3160      1.00      1.00        1.0078
   77  C               1.3015   -4.5516    3.5811      6.00      4.00       12.0000
   78  H               2.2048   -4.0555    3.2275      1.00      1.00        1.0078
   79  C               0.1635   -6.7991    6.4522      6.00      4.00       12.0000
   80  H               1.1514   -6.7903    6.9276      1.00      1.00        1.0078
   81  H              -0.1038   -7.8428    6.2328      1.00      1.00        1.0078
   82  H              -0.5726   -6.4249    7.1780      1.00      1.00        1.0078
   83  N              -1.8993   -0.0001    0.0001      7.00      5.00       14.0031
   84  C              -3.0671    0.0122   -0.0046      6.00      4.00       12.0000
   85  B              -4.6302    0.0303   -0.0115      5.00      3.00       11.0093
   86  H              -5.0230   -0.1493    1.1331      1.00      1.00        1.0078
   87  H              -5.0002    1.1210   -0.4248      1.00      1.00        1.0078
   88  H              -5.0261   -0.8639   -0.7467      1.00      1.00        1.0078
   89  H               0.0171    0.2216   -5.8032      1.00      1.00        1.0078
   90  H              -0.0151   -0.2214    5.8032      1.00      1.00        1.0078
   91  H               0.0754   -2.3395    4.4488      1.00      1.00        1.0078


 FRAGMENTS
 =========                                     Atoms in this Fragment     Cart. coord.s (Angstrom)
                                               -------------------------------------------------------
    1  f1                                                1  Fe           0.0000    0.0000    0.0000
    2  f2                                                2  N           -0.0065    0.0004   -1.9880
                                                         3  N           -0.0092    1.9164   -0.3078
                                                         4  N            0.0254    3.0260    0.4672
                                                         5  N           -0.0909    3.6443   -1.6601
                                                         8  N            0.0464   -1.0256   -4.1400
                                                        40  N            1.8993   -0.0001    0.0001
                                                        46  N            0.0066   -0.0003    1.9880
                                                        47  N            0.0097   -1.9164    0.3079
                                                        48  N           -0.0244   -3.0260   -0.4671
                                                        49  N            0.0936   -3.6441    1.6602
                                                        52  N           -0.0463    1.0257    4.1399
                                                        83  N           -1.8993   -0.0001    0.0001
                                                         6  C            0.0395   -1.0680   -2.8042
                                                         9  C            0.0071    0.1902   -4.7127
                                                        10  C           -0.0434    1.3655   -3.9690
                                                        12  C           -0.0521    1.2353   -2.5813
                                                        13  C           -0.0741    2.2771   -1.5918
                                                        14  C           -0.0218    4.0818   -0.3505
                                                        15  C            0.0168    5.4680    0.1045
                                                        16  C           -0.6235    6.5096   -0.5909
                                                        18  C           -0.5667    7.8130   -0.0986
                                                        20  C            0.1224    8.0917    1.0856
                                                        22  C            0.7529    7.0571    1.7853
                                                        24  C            0.7022    5.7520    1.3011
                                                        26  C           -0.1100    4.4330   -2.8608
                                                        27  C            1.0614    5.0638   -3.2814
                                                        29  C            1.0335    5.8297   -4.4449
                                                        31  C           -0.1458    5.9693   -5.1970
                                                        32  C           -1.3047    5.3172   -4.7487
                                                        34  C           -1.2973    4.5515   -3.5820
                                                        36  C           -0.1578    6.8006   -6.4513
                                                        41  C            3.0671   -0.0127    0.0052
                                                        50  C           -0.0400    1.0681    2.8042
                                                        53  C           -0.0056   -0.1901    4.7127
                                                        54  C            0.0454   -1.3653    3.9690
                                                        55  C            0.0534   -1.2352    2.5813
                                                        56  C            0.0755   -2.2770    1.5918
                                                        57  C            0.0240   -4.0818    0.3506
                                                        58  C           -0.0143   -5.4680   -0.1044
                                                        59  C            0.6257   -6.5096    0.5912
                                                        61  C            0.5690   -7.8130    0.0988
                                                        63  C           -0.1198   -8.0917   -1.0856
                                                        65  C           -0.7500   -7.0571   -1.7855
                                                        67  C           -0.6994   -5.7519   -1.3012
                                                        69  C            0.1135   -4.4325    2.8611
                                                        70  C           -1.0579   -5.0624    3.2831
                                                        72  C           -1.0293   -5.8281    4.4467
                                                        74  C            0.1506   -5.9681    5.1977
                                                        75  C            1.3096   -5.3170    4.7479
                                                        77  C            1.3015   -4.5516    3.5811
                                                        79  C            0.1635   -6.7991    6.4522
                                                        84  C           -3.0671    0.0122   -0.0046
                                                         7  H            0.0705   -2.0417   -2.3145
                                                        11  H           -0.0727    2.3395   -4.4490
                                                        17  H           -1.1814    6.3035   -1.5014
                                                        19  H           -1.0703    8.6131   -0.6405
                                                        21  H            0.1655    9.1128    1.4644
                                                        23  H            1.2909    7.2684    2.7091
                                                        25  H            1.1986    4.9431    1.8350
                                                        28  H            1.9765    4.9520   -2.7015
                                                        30  H            1.9461    6.3253   -4.7779
                                                        33  H           -2.2299    5.4131   -5.3176
                                                        35  H           -2.2007    4.0546   -3.2295
                                                        37  H           -1.1453    6.7917   -6.9276
                                                        38  H            0.1089    7.8444   -6.2313
                                                        39  H            0.5790    6.4269   -7.1766
                                                        43  H            5.0236    0.1463   -1.1320
                                                        44  H            4.9998   -1.1213    0.4281
                                                        45  H            5.0260    0.8641    0.7466
                                                        51  H           -0.0718    2.0417    2.3144
                                                        60  H            1.1833   -6.3037    1.5019
                                                        62  H            1.0723   -8.6132    0.6409
                                                        64  H           -0.1628   -9.1128   -1.4644
                                                        66  H           -1.2878   -7.2683   -2.7094
                                                        68  H           -1.1956   -4.9430   -1.8352
                                                        71  H           -1.9736   -4.9500    2.7041
                                                        73  H           -1.9419   -6.3230    4.7809
                                                        76  H            2.2353   -5.4133    5.3160
                                                        78  H            2.2048   -4.0555    3.2275
                                                        80  H            1.1514   -6.7903    6.9276
                                                        81  H           -0.1038   -7.8428    6.2328
                                                        82  H           -0.5726   -6.4249    7.1780
                                                        86  H           -5.0230   -0.1493    1.1331
                                                        87  H           -5.0002    1.1210   -0.4248
                                                        88  H           -5.0261   -0.8639   -0.7467
                                                        89  H            0.0171    0.2216   -5.8032
                                                        90  H           -0.0151   -0.2214    5.8032
                                                        91  H            0.0754   -2.3395    4.4488
                                                        42  B            4.6302   -0.0312    0.0128
                                                        85  B           -4.6302    0.0303   -0.0115



 =====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================
  
 Symmetry: NOSYM

 Irreducible Representations, including subspecies
 -------------------------------------------------
 A


 Configuration of Valence Electrons
 ==================================
 ( determined in the SCF procedure )

 Total:   278

 Net Charge: 0 (Nuclei minus Electrons)

 Aufbau principle for MO occupations will be applied through SCF cycle no.     150
 Thereafter, the program will assign electrons to MOs that are spatially
 similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
 The reference cycle is always the PREVIOUS cycle: it will evolve with
 the SCF procedure.
1
 ***************************************************************************************************



                                      ****************************************
                                      *  B U I L D : (Fragments, Functions)  *
                                      ****************************************
  

 Total nr. of (C)SFOs (summation over all irreps) :  1731

 Specify PRINT SFO in the input file to get a full list

 Nr. of SFOs for ir.rep.           A :  1731



 ================================
 (Slater-type)  F U N C T I O N S  ***  (Basis and Fit)  ***
 ================================
  

 Atom Type    1  (Fe)
 ==============

 Valence Basis Sets:  16
 -----------------------
   1 S   19.550000
   2 S    9.450000
   2 P   10.900000
   3 S    3.500000
   3 S    5.450000
   3 P    6.250000
   3 P    4.150000
   3 P    2.800000
   3 D    1.400000
   3 D    3.050000
   3 D    6.400000
   4 S    0.900000
   4 S    1.400000
   4 S    2.300000
   4 P    1.390000
   4 F    2.500000

 Frozen Core Shells
 ------------------
    S:  2
    P:  1

 Atom Type    2  (N)
 ==============

 Valence Basis Sets:   9
 -----------------------
   1 S    6.380000
   2 S    1.500000
   2 S    2.500000
   2 S    5.150000
   2 P    1.000000
   2 P    1.880000
   2 P    3.680000
   3 D    2.200000
   4 F    3.300000

 Frozen Core Shells
 ------------------
    S:  1

 Atom Type    3  (C)
 ==============

 Valence Basis Sets:   9
 -----------------------
   1 S    5.400000
   2 S    1.280000
   2 S    2.100000
   2 S    4.600000
   2 P    0.820000
   2 P    1.480000
   2 P    2.940000
   3 D    2.200000
   4 F    3.300000

 Frozen Core Shells
 ------------------
    S:  1

 Atom Type    4  (H)
 ==============

 Valence Basis Sets:   5
 -----------------------
   1 S    0.690000
   1 S    0.920000
   1 S    1.580000
   2 P    1.250000
   3 D    2.500000

 Atom Type    5  (B)
 ==============

 Valence Basis Sets:   9
 -----------------------
   1 S    4.420000
   2 S    1.040000
   2 S    1.700000
   2 S    2.800000
   2 P    0.680000
   2 P    1.260000
   2 P    2.600000
   3 D    2.000000
   4 F    3.000000

 Frozen Core Shells
 ------------------
    S:  1


 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 Fe                                   1
                                  ---------------------------------------------------------------------------
    Core    0  0  0  0    19.550      1
    Core    0  0  0  1     9.450      2
    Core    1  0  0  0    10.900      3
    Core    0  1  0  0    10.900      4
    Core    0  0  1  0    10.900      5
            0  0  0  2     3.500      6
            0  0  0  2     5.450      7
            1  0  0  1     6.250      8
            0  1  0  1     6.250      9
            0  0  1  1     6.250     10
            1  0  0  1     4.150     11
            0  1  0  1     4.150     12
            0  0  1  1     4.150     13
            1  0  0  1     2.800     14
            0  1  0  1     2.800     15
            0  0  1  1     2.800     16
            2  0  0  0     1.400     17
            1  1  0  0     1.400     18
            1  0  1  0     1.400     19
            0  2  0  0     1.400     20
            0  1  1  0     1.400     21
            0  0  2  0     1.400     22
            2  0  0  0     3.050     23
            1  1  0  0     3.050     24
            1  0  1  0     3.050     25
            0  2  0  0     3.050     26
            0  1  1  0     3.050     27
            0  0  2  0     3.050     28
            2  0  0  0     6.400     29
            1  1  0  0     6.400     30
            1  0  1  0     6.400     31
            0  2  0  0     6.400     32
            0  1  1  0     6.400     33
            0  0  2  0     6.400     34
            0  0  0  3     0.900     35
            0  0  0  3     1.400     36
            0  0  0  3     2.300     37
            1  0  0  2     1.390     38
            0  1  0  2     1.390     39
            0  0  1  2     1.390     40
            3  0  0  0     2.500     41
            2  1  0  0     2.500     42
            2  0  1  0     2.500     43
            1  2  0  0     2.500     44
            1  1  1  0     2.500     45
            1  0  2  0     2.500     46
            0  3  0  0     2.500     47
            0  2  1  0     2.500     48
            0  1  2  0     2.500     49
            0  0  3  0     2.500     50

 N                                    2    3    4    5    6    7    8    9   10   11   12   13
                                  ---------------------------------------------------------------------------
    Core    0  0  0  0     6.380     51   80  109  138  167  196  225  254  283  312  341  370
            0  0  0  1     1.500     52   81  110  139  168  197  226  255  284  313  342  371
            0  0  0  1     2.500     53   82  111  140  169  198  227  256  285  314  343  372
            0  0  0  1     5.150     54   83  112  141  170  199  228  257  286  315  344  373
            1  0  0  0     1.000     55   84  113  142  171  200  229  258  287  316  345  374
            0  1  0  0     1.000     56   85  114  143  172  201  230  259  288  317  346  375
            0  0  1  0     1.000     57   86  115  144  173  202  231  260  289  318  347  376
            1  0  0  0     1.880     58   87  116  145  174  203  232  261  290  319  348  377
            0  1  0  0     1.880     59   88  117  146  175  204  233  262  291  320  349  378
            0  0  1  0     1.880     60   89  118  147  176  205  234  263  292  321  350  379
            1  0  0  0     3.680     61   90  119  148  177  206  235  264  293  322  351  380
            0  1  0  0     3.680     62   91  120  149  178  207  236  265  294  323  352  381
            0  0  1  0     3.680     63   92  121  150  179  208  237  266  295  324  353  382
            2  0  0  0     2.200     64   93  122  151  180  209  238  267  296  325  354  383
            1  1  0  0     2.200     65   94  123  152  181  210  239  268  297  326  355  384
            1  0  1  0     2.200     66   95  124  153  182  211  240  269  298  327  356  385
            0  2  0  0     2.200     67   96  125  154  183  212  241  270  299  328  357  386
            0  1  1  0     2.200     68   97  126  155  184  213  242  271  300  329  358  387
            0  0  2  0     2.200     69   98  127  156  185  214  243  272  301  330  359  388
            3  0  0  0     3.300     70   99  128  157  186  215  244  273  302  331  360  389
            2  1  0  0     3.300     71  100  129  158  187  216  245  274  303  332  361  390
            2  0  1  0     3.300     72  101  130  159  188  217  246  275  304  333  362  391
            1  2  0  0     3.300     73  102  131  160  189  218  247  276  305  334  363  392
            1  1  1  0     3.300     74  103  132  161  190  219  248  277  306  335  364  393
            1  0  2  0     3.300     75  104  133  162  191  220  249  278  307  336  365  394
            0  3  0  0     3.300     76  105  134  163  192  221  250  279  308  337  366  395
            0  2  1  0     3.300     77  106  135  164  193  222  251  280  309  338  367  396
            0  1  2  0     3.300     78  107  136  165  194  223  252  281  310  339  368  397
            0  0  3  0     3.300     79  108  137  166  195  224  253  282  311  340  369  398

 C                                   14   15   16   17   18   19   20   21   22   23   24   25   26   27   28
                                     29   30   31   32   33   34   35   36   37   38   39   40   41   42   43
                                     44   45   46   47   48   49   50   51   52   53
                                  ---------------------------------------------------------------------------
    Core    0  0  0  0     5.400    399  428  457  486  515  544  573  602  631  660  689  718  747  776  805
                                    834  863  892  921  950  979 1008 1037 1066 1095 1124 1153 1182 1211 1240
                                   1269 1298 1327 1356 1385 1414 1443 1472 1501 1530
            0  0  0  1     1.280    400  429  458  487  516  545  574  603  632  661  690  719  748  777  806
                                    835  864  893  922  951  980 1009 1038 1067 1096 1125 1154 1183 1212 1241
                                   1270 1299 1328 1357 1386 1415 1444 1473 1502 1531
            0  0  0  1     2.100    401  430  459  488  517  546  575  604  633  662  691  720  749  778  807
                                    836  865  894  923  952  981 1010 1039 1068 1097 1126 1155 1184 1213 1242
                                   1271 1300 1329 1358 1387 1416 1445 1474 1503 1532
            0  0  0  1     4.600    402  431  460  489  518  547  576  605  634  663  692  721  750  779  808
                                    837  866  895  924  953  982 1011 1040 1069 1098 1127 1156 1185 1214 1243
                                   1272 1301 1330 1359 1388 1417 1446 1475 1504 1533
            1  0  0  0     0.820    403  432  461  490  519  548  577  606  635  664  693  722  751  780  809
                                    838  867  896  925  954  983 1012 1041 1070 1099 1128 1157 1186 1215 1244
                                   1273 1302 1331 1360 1389 1418 1447 1476 1505 1534
            0  1  0  0     0.820    404  433  462  491  520  549  578  607  636  665  694  723  752  781  810
                                    839  868  897  926  955  984 1013 1042 1071 1100 1129 1158 1187 1216 1245
                                   1274 1303 1332 1361 1390 1419 1448 1477 1506 1535
            0  0  1  0     0.820    405  434  463  492  521  550  579  608  637  666  695  724  753  782  811
                                    840  869  898  927  956  985 1014 1043 1072 1101 1130 1159 1188 1217 1246
                                   1275 1304 1333 1362 1391 1420 1449 1478 1507 1536
            1  0  0  0     1.480    406  435  464  493  522  551  580  609  638  667  696  725  754  783  812
                                    841  870  899  928  957  986 1015 1044 1073 1102 1131 1160 1189 1218 1247
                                   1276 1305 1334 1363 1392 1421 1450 1479 1508 1537
            0  1  0  0     1.480    407  436  465  494  523  552  581  610  639  668  697  726  755  784  813
                                    842  871  900  929  958  987 1016 1045 1074 1103 1132 1161 1190 1219 1248
                                   1277 1306 1335 1364 1393 1422 1451 1480 1509 1538
            0  0  1  0     1.480    408  437  466  495  524  553  582  611  640  669  698  727  756  785  814
                                    843  872  901  930  959  988 1017 1046 1075 1104 1133 1162 1191 1220 1249
                                   1278 1307 1336 1365 1394 1423 1452 1481 1510 1539
            1  0  0  0     2.940    409  438  467  496  525  554  583  612  641  670  699  728  757  786  815
                                    844  873  902  931  960  989 1018 1047 1076 1105 1134 1163 1192 1221 1250
                                   1279 1308 1337 1366 1395 1424 1453 1482 1511 1540
            0  1  0  0     2.940    410  439  468  497  526  555  584  613  642  671  700  729  758  787  816
                                    845  874  903  932  961  990 1019 1048 1077 1106 1135 1164 1193 1222 1251
                                   1280 1309 1338 1367 1396 1425 1454 1483 1512 1541
            0  0  1  0     2.940    411  440  469  498  527  556  585  614  643  672  701  730  759  788  817
                                    846  875  904  933  962  991 1020 1049 1078 1107 1136 1165 1194 1223 1252
                                   1281 1310 1339 1368 1397 1426 1455 1484 1513 1542
            2  0  0  0     2.200    412  441  470  499  528  557  586  615  644  673  702  731  760  789  818
                                    847  876  905  934  963  992 1021 1050 1079 1108 1137 1166 1195 1224 1253
                                   1282 1311 1340 1369 1398 1427 1456 1485 1514 1543
            1  1  0  0     2.200    413  442  471  500  529  558  587  616  645  674  703  732  761  790  819
                                    848  877  906  935  964  993 1022 1051 1080 1109 1138 1167 1196 1225 1254
                                   1283 1312 1341 1370 1399 1428 1457 1486 1515 1544
            1  0  1  0     2.200    414  443  472  501  530  559  588  617  646  675  704  733  762  791  820
                                    849  878  907  936  965  994 1023 1052 1081 1110 1139 1168 1197 1226 1255
                                   1284 1313 1342 1371 1400 1429 1458 1487 1516 1545
            0  2  0  0     2.200    415  444  473  502  531  560  589  618  647  676  705  734  763  792  821
                                    850  879  908  937  966  995 1024 1053 1082 1111 1140 1169 1198 1227 1256
                                   1285 1314 1343 1372 1401 1430 1459 1488 1517 1546
            0  1  1  0     2.200    416  445  474  503  532  561  590  619  648  677  706  735  764  793  822
                                    851  880  909  938  967  996 1025 1054 1083 1112 1141 1170 1199 1228 1257
                                   1286 1315 1344 1373 1402 1431 1460 1489 1518 1547
            0  0  2  0     2.200    417  446  475  504  533  562  591  620  649  678  707  736  765  794  823
                                    852  881  910  939  968  997 1026 1055 1084 1113 1142 1171 1200 1229 1258
                                   1287 1316 1345 1374 1403 1432 1461 1490 1519 1548
            3  0  0  0     3.300    418  447  476  505  534  563  592  621  650  679  708  737  766  795  824
                                    853  882  911  940  969  998 1027 1056 1085 1114 1143 1172 1201 1230 1259
                                   1288 1317 1346 1375 1404 1433 1462 1491 1520 1549
            2  1  0  0     3.300    419  448  477  506  535  564  593  622  651  680  709  738  767  796  825
                                    854  883  912  941  970  999 1028 1057 1086 1115 1144 1173 1202 1231 1260
                                   1289 1318 1347 1376 1405 1434 1463 1492 1521 1550
            2  0  1  0     3.300    420  449  478  507  536  565  594  623  652  681  710  739  768  797  826
                                    855  884  913  942  971 1000 1029 1058 1087 1116 1145 1174 1203 1232 1261
                                   1290 1319 1348 1377 1406 1435 1464 1493 1522 1551
            1  2  0  0     3.300    421  450  479  508  537  566  595  624  653  682  711  740  769  798  827
                                    856  885  914  943  972 1001 1030 1059 1088 1117 1146 1175 1204 1233 1262
                                   1291 1320 1349 1378 1407 1436 1465 1494 1523 1552
            1  1  1  0     3.300    422  451  480  509  538  567  596  625  654  683  712  741  770  799  828
                                    857  886  915  944  973 1002 1031 1060 1089 1118 1147 1176 1205 1234 1263
                                   1292 1321 1350 1379 1408 1437 1466 1495 1524 1553
            1  0  2  0     3.300    423  452  481  510  539  568  597  626  655  684  713  742  771  800  829
                                    858  887  916  945  974 1003 1032 1061 1090 1119 1148 1177 1206 1235 1264
                                   1293 1322 1351 1380 1409 1438 1467 1496 1525 1554
            0  3  0  0     3.300    424  453  482  511  540  569  598  627  656  685  714  743  772  801  830
                                    859  888  917  946  975 1004 1033 1062 1091 1120 1149 1178 1207 1236 1265
                                   1294 1323 1352 1381 1410 1439 1468 1497 1526 1555
            0  2  1  0     3.300    425  454  483  512  541  570  599  628  657  686  715  744  773  802  831
                                    860  889  918  947  976 1005 1034 1063 1092 1121 1150 1179 1208 1237 1266
                                   1295 1324 1353 1382 1411 1440 1469 1498 1527 1556
            0  1  2  0     3.300    426  455  484  513  542  571  600  629  658  687  716  745  774  803  832
                                    861  890  919  948  977 1006 1035 1064 1093 1122 1151 1180 1209 1238 1267
                                   1296 1325 1354 1383 1412 1441 1470 1499 1528 1557
            0  0  3  0     3.300    427  456  485  514  543  572  601  630  659  688  717  746  775  804  833
                                    862  891  920  949  978 1007 1036 1065 1094 1123 1152 1181 1210 1239 1268
                                   1297 1326 1355 1384 1413 1442 1471 1500 1529 1558

 H                                   54   55   56   57   58   59   60   61   62   63   64   65   66   67   68
                                     69   70   71   72   73   74   75   76   77   78   79   80   81   82   83
                                     84   85   86   87   88   89
                                  ---------------------------------------------------------------------------
            0  0  0  0     0.690   1559 1571 1583 1595 1607 1619 1631 1643 1655 1667 1679 1691 1703 1715 1727
                                   1739 1751 1763 1775 1787 1799 1811 1823 1835 1847 1859 1871 1883 1895 1907
                                   1919 1931 1943 1955 1967 1979
            0  0  0  0     0.920   1560 1572 1584 1596 1608 1620 1632 1644 1656 1668 1680 1692 1704 1716 1728
                                   1740 1752 1764 1776 1788 1800 1812 1824 1836 1848 1860 1872 1884 1896 1908
                                   1920 1932 1944 1956 1968 1980
            0  0  0  0     1.580   1561 1573 1585 1597 1609 1621 1633 1645 1657 1669 1681 1693 1705 1717 1729
                                   1741 1753 1765 1777 1789 1801 1813 1825 1837 1849 1861 1873 1885 1897 1909
                                   1921 1933 1945 1957 1969 1981
            1  0  0  0     1.250   1562 1574 1586 1598 1610 1622 1634 1646 1658 1670 1682 1694 1706 1718 1730
                                   1742 1754 1766 1778 1790 1802 1814 1826 1838 1850 1862 1874 1886 1898 1910
                                   1922 1934 1946 1958 1970 1982
            0  1  0  0     1.250   1563 1575 1587 1599 1611 1623 1635 1647 1659 1671 1683 1695 1707 1719 1731
                                   1743 1755 1767 1779 1791 1803 1815 1827 1839 1851 1863 1875 1887 1899 1911
                                   1923 1935 1947 1959 1971 1983
            0  0  1  0     1.250   1564 1576 1588 1600 1612 1624 1636 1648 1660 1672 1684 1696 1708 1720 1732
                                   1744 1756 1768 1780 1792 1804 1816 1828 1840 1852 1864 1876 1888 1900 1912
                                   1924 1936 1948 1960 1972 1984
            2  0  0  0     2.500   1565 1577 1589 1601 1613 1625 1637 1649 1661 1673 1685 1697 1709 1721 1733
                                   1745 1757 1769 1781 1793 1805 1817 1829 1841 1853 1865 1877 1889 1901 1913
                                   1925 1937 1949 1961 1973 1985
            1  1  0  0     2.500   1566 1578 1590 1602 1614 1626 1638 1650 1662 1674 1686 1698 1710 1722 1734
                                   1746 1758 1770 1782 1794 1806 1818 1830 1842 1854 1866 1878 1890 1902 1914
                                   1926 1938 1950 1962 1974 1986
            1  0  1  0     2.500   1567 1579 1591 1603 1615 1627 1639 1651 1663 1675 1687 1699 1711 1723 1735
                                   1747 1759 1771 1783 1795 1807 1819 1831 1843 1855 1867 1879 1891 1903 1915
                                   1927 1939 1951 1963 1975 1987
            0  2  0  0     2.500   1568 1580 1592 1604 1616 1628 1640 1652 1664 1676 1688 1700 1712 1724 1736
                                   1748 1760 1772 1784 1796 1808 1820 1832 1844 1856 1868 1880 1892 1904 1916
                                   1928 1940 1952 1964 1976 1988
            0  1  1  0     2.500   1569 1581 1593 1605 1617 1629 1641 1653 1665 1677 1689 1701 1713 1725 1737
                                   1749 1761 1773 1785 1797 1809 1821 1833 1845 1857 1869 1881 1893 1905 1917
                                   1929 1941 1953 1965 1977 1989
            0  0  2  0     2.500   1570 1582 1594 1606 1618 1630 1642 1654 1666 1678 1690 1702 1714 1726 1738
                                   1750 1762 1774 1786 1798 1810 1822 1834 1846 1858 1870 1882 1894 1906 1918
                                   1930 1942 1954 1966 1978 1990

 B                                   90   91
                                  ---------------------------------------------------------------------------
    Core    0  0  0  0     4.420   1991 2020
            0  0  0  1     1.040   1992 2021
            0  0  0  1     1.700   1993 2022
            0  0  0  1     2.800   1994 2023
            1  0  0  0     0.680   1995 2024
            0  1  0  0     0.680   1996 2025
            0  0  1  0     0.680   1997 2026
            1  0  0  0     1.260   1998 2027
            0  1  0  0     1.260   1999 2028
            0  0  1  0     1.260   2000 2029
            1  0  0  0     2.600   2001 2030
            0  1  0  0     2.600   2002 2031
            0  0  1  0     2.600   2003 2032
            2  0  0  0     2.000   2004 2033
            1  1  0  0     2.000   2005 2034
            1  0  1  0     2.000   2006 2035
            0  2  0  0     2.000   2007 2036
            0  1  1  0     2.000   2008 2037
            0  0  2  0     2.000   2009 2038
            3  0  0  0     3.000   2010 2039
            2  1  0  0     3.000   2011 2040
            2  0  1  0     3.000   2012 2041
            1  2  0  0     3.000   2013 2042
            1  1  1  0     3.000   2014 2043
            1  0  2  0     3.000   2015 2044
            0  3  0  0     3.000   2016 2045
            0  2  1  0     3.000   2017 2046
            0  1  2  0     3.000   2018 2047
            0  0  3  0     3.000   2019 2048

 Total number of charge fitting functions (nprimf)      6384
 Total number of Cartesian basis functions (naos)       2048
 Total number of Cartesian core functions  (ncos)         59

1
 ***************************************************************************************************



                                              ***********************
                                              *  T E C H N I C A L  *
                                              ***********************
  



 =============================================================
 P A R A L L E L I Z A T I O N  and  V E C T O R I Z A T I O N
 =============================================================
  
 Nr of parallel processes:                                5
 Maximum vector length in NumInt loops:                 128

 IO buffersize (Mb):                                     64.000000



 =====================
 S C F   U P D A T E S
 =====================
  
 Max. nr. of cycles:                               300
 Convergence criterion:                              0.0000001000
   secondary criterion:                              0.0000100000

 Mix parameter (when DIIS does not apply):           0.2000000000
 Mixed ADIIS+DIIS will be used
    Max number of expansion vectors:                10
    Pure ADIIS when Max([F,P]) is above              0.1000000000
    Pure DIIS when Max([F,P]) is below               0.0010000000
 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled



 =================
 P R E C I S I O N  ***  (General: NumInt, NeglectFunctionTails, ...)  ***
 =================
  

 NumInt:           Target precision:                 8.0000000000
 -------           Initial precision:                8.0000000000
                   Min. precision (optimization):    8.0000000000

 Neglect Functions:          Basis functions:        0.1000000000E-09
 ------------------          Fit functions:          0.1000000000E-09



 ===========================
 L I N E A R   S C A L I N G
 ===========================
  

 Cut-off radii density fit:                        0.1000000000E-11
 Overlap cut-off criterion AO matrix elements:     0.1000000000E-09
 Cut-offs for Coulomb potential and fitted density:0.1000000000E-11
 Cut-off criterion for Coulomb multipole terms:    0.1000000000E-11
 Progressive Convergence parameter:                 0.000000000    
1
 ***************************************************************************************************



                                            ***************************
                                            *  C O M P U T A T I O N  *
                                            ***************************
  

 Number of elements of the density matrix on this node (used, total):    421613   2098176



 ===========================================
 Numerical Integration : Fuzzy Cells (Becke)
 ===========================================
  
 Becke grid quality: VERYGOOD       
  
 Lebedev angular grid order:             min:  13 max:  47
 Nr. of radial points:                   min:  64 max:  93

 Total nr. of points:    2136500
 Nr. of blocks:            16692
 Block length:               128
 Nr. of dummy points:         76


 Test of Precision of the Numerical Integration Grid
 ===================================================

 Integral of the Total Core Density:                 117.99999327444098
 Relative Error:                                      -5.700E-08



 ========================
 Density Fitting (zlmFit)
 ========================
  
 ZlmFit Fit Quality: NORMAL         
  
 Max L-expansion:                        min:   6 max:   8
 Nr. of radial interpolation points:     min:  39 max:  63



 =====
 S C F  ***  ScaSCF  ***
 =====
  
 Initial density matrix is calculated as sum of fragments

 CYCLE    1
 SCF Error: norm([F,P])=      1.817244938568, max([F,P])=      0.553722687777
 orbitals (Q,E):
 ---------------
 A :130...149        ( 2.00    -0.2851)  ( 2.00    -0.2851)  ( 2.00    -0.2737)  ( 2.00    -0.2735)
                     ( 2.00    -0.2687)  ( 2.00    -0.2681)  ( 2.00    -0.2608)  ( 2.00    -0.2604)
                     ( 2.00    -0.2569)  ( 2.00    -0.2554)  ( 0.00    -0.2509)  ( 0.00    -0.2502)
                     ( 0.00    -0.2489)  ( 0.00    -0.2479)  ( 0.00    -0.1951)  ( 0.00    -0.1950)
                     ( 0.00    -0.1597)  ( 0.00    -0.1576)  ( 0.00    -0.1412)  ( 0.00    -0.1355)

 CYCLE    2
  SDIIS (wt  0.000):  0.8978  0.1022
 A-DIIS (wt  1.000):  0.9376  0.0624
  DIIS coefficients:  0.9376  0.0624
 SCF Error: norm([F,P])=      8.642991516991, max([F,P])=      1.586879338010
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2839)  ( 2.00    -0.2768)  ( 2.00    -0.2766)  ( 2.00    -0.2735)
                     ( 2.00    -0.2653)  ( 2.00    -0.2642)  ( 2.00    -0.2564)  ( 2.00    -0.2563)
                     ( 2.00    -0.2540)  ( 2.00    -0.2540)  ( 0.00    -0.2533)

 CYCLE    3
  SDIIS (wt  0.000):  0.7471  0.0083  0.2447
 A-DIIS (wt  1.000):  0.7888  0.0000  0.2112
  DIIS coefficients:  0.7888  0.0000  0.2112
 SCF Error: norm([F,P])=      3.905573007889, max([F,P])=      0.815100948425
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2671)  ( 2.00    -0.2651)  ( 2.00    -0.2634)  ( 2.00    -0.2422)
                     ( 2.00    -0.2417)  ( 2.00    -0.2334)  ( 2.00    -0.2137)  ( 2.00    -0.2129)
                     ( 2.00    -0.2043)  ( 2.00    -0.2000)  ( 0.00    -0.1853)

 CYCLE    4
  SDIIS (wt  0.000):  0.0030  0.0647  0.9324
 A-DIIS (wt  1.000):  0.0000  0.0000  1.0000
  DIIS coefficients:  0.0000  0.0000  1.0000
 SCF Error: norm([F,P])=      1.047674973831, max([F,P])=      0.211578205754
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.1844)  ( 2.00    -0.1824)  ( 2.00    -0.1781)  ( 2.00    -0.1721)
                     ( 2.00    -0.1696)  ( 2.00    -0.1605)  ( 2.00    -0.1528)  ( 2.00    -0.1502)
                     ( 2.00    -0.1467)  ( 2.00    -0.1460)  ( 0.00    -0.0892)

 CYCLE    5
  SDIIS (wt  0.000): -0.0050 -0.0285  0.8543  0.1793
 A-DIIS (wt  1.000):  0.0000  0.0000  0.8863  0.1137
  DIIS coefficients:  0.0000  0.0000  0.8863  0.1137
 SCF Error: norm([F,P])=      4.842576716184, max([F,P])=      1.062452841978
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2073)  ( 2.00    -0.2061)  ( 2.00    -0.2020)  ( 2.00    -0.1926)
                     ( 2.00    -0.1867)  ( 2.00    -0.1853)  ( 2.00    -0.1823)  ( 2.00    -0.1147)
                     ( 2.00    -0.1017)  ( 2.00    -0.0964)  ( 0.00    -0.0951)

 CYCLE    6
  SDIIS (wt  0.000):  0.0022  0.0058  0.7405  0.1491  0.1025
 A-DIIS (wt  1.000):  0.0000  0.0000  0.7889  0.0755  0.1356
  DIIS coefficients:  0.0000  0.0000  0.7889  0.0755  0.1356
 SCF Error: norm([F,P])=      2.198973863462, max([F,P])=      0.468804868752
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2483)  ( 2.00    -0.2430)  ( 2.00    -0.2247)  ( 2.00    -0.2231)
                     ( 2.00    -0.2205)  ( 2.00    -0.2172)  ( 2.00    -0.2061)  ( 2.00    -0.2046)
                     ( 2.00    -0.2000)  ( 2.00    -0.1978)  ( 0.00    -0.1226)

 CYCLE    7
  SDIIS (wt  0.000): -0.0050 -0.0331  0.6452  0.0079  0.1413  0.2438
 A-DIIS (wt  1.000):  0.0000  0.0000  0.6138  0.0000  0.1740  0.2122
  DIIS coefficients:  0.0000  0.0000  0.6138  0.0000  0.1740  0.2122
 SCF Error: norm([F,P])=      2.916895297881, max([F,P])=      0.778636184098
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2369)  ( 2.00    -0.2348)  ( 2.00    -0.2312)  ( 2.00    -0.2142)
                     ( 2.00    -0.2103)  ( 2.00    -0.2074)  ( 2.00    -0.2065)  ( 2.00    -0.1637)
                     ( 2.00    -0.1611)  ( 2.00    -0.1494)  ( 0.00    -0.1222)

 CYCLE    8
  SDIIS (wt  0.548):  0.0009 -0.0050  0.2231 -0.0400 -0.0107  0.1113  0.7204
 A-DIIS (wt  0.452):  0.0000  0.0000  0.1660  0.0000  0.0000  0.0000  0.8340
  DIIS coefficients:  0.0005 -0.0027  0.1973 -0.0219 -0.0059  0.0609  0.7718
 SCF Error: norm([F,P])=      0.337370233220, max([F,P])=      0.045794934715
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2498)  ( 2.00    -0.2481)  ( 2.00    -0.2457)  ( 2.00    -0.2223)
                     ( 2.00    -0.2132)  ( 2.00    -0.2129)  ( 2.00    -0.2010)  ( 2.00    -0.2001)
                     ( 2.00    -0.1894)  ( 2.00    -0.1824)  ( 0.00    -0.1382)

 CYCLE    9
  SDIIS (wt  0.000):  0.0003 -0.0031  0.1444 -0.0029  0.0000 -0.0250  0.6206  0.2657
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0731  0.0000  0.0000  0.0000  0.6845  0.2424
  DIIS coefficients:  0.0000  0.0000  0.0731  0.0000  0.0000  0.0000  0.6845  0.2424
 SCF Error: norm([F,P])=      0.832988604407, max([F,P])=      0.193723055418
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2547)  ( 2.00    -0.2498)  ( 2.00    -0.2485)  ( 2.00    -0.2097)
                     ( 2.00    -0.2062)  ( 2.00    -0.2019)  ( 2.00    -0.2010)  ( 2.00    -0.1714)
                     ( 2.00    -0.1689)  ( 2.00    -0.1526)  ( 0.00    -0.1455)

 CYCLE   10
  SDIIS (wt  0.000):  0.0002 -0.0029  0.1374 -0.0010 -0.0012 -0.0269  0.6106  0.2711  0.0126
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.5124  0.3092  0.1784
  DIIS coefficients:  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.5124  0.3092  0.1784
 SCF Error: norm([F,P])=      1.076980038580, max([F,P])=      0.266202594962
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2538)  ( 2.00    -0.2470)  ( 2.00    -0.2451)  ( 2.00    -0.2154)
                     ( 2.00    -0.2102)  ( 2.00    -0.2040)  ( 2.00    -0.2032)  ( 2.00    -0.1882)
                     ( 2.00    -0.1803)  ( 2.00    -0.1677)  ( 0.00    -0.1412)

 CYCLE   11
  SDIIS (wt  0.728): -0.0002 -0.0014  0.0295  0.0055  0.0016 -0.0329  0.3716  0.2187  0.0234  0.3841
 A-DIIS (wt  0.272):  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.1428  0.0200  0.0000  0.8372
  DIIS coefficients: -0.0001 -0.0010  0.0215  0.0040  0.0011 -0.0239  0.3095  0.1647  0.0170  0.5072
 SCF Error: norm([F,P])=      0.139518615433, max([F,P])=      0.027892156425
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2451)  ( 2.00    -0.2444)  ( 2.00    -0.2424)  ( 2.00    -0.2129)
                     ( 2.00    -0.2081)  ( 2.00    -0.2022)  ( 2.00    -0.2013)  ( 2.00    -0.1845)
                     ( 2.00    -0.1763)  ( 2.00    -0.1642)  ( 0.00    -0.1339)

 CYCLE   12
  SDIIS (wt  0.728): -0.0003 -0.0132  0.0015  0.0001 -0.0145  0.1468  0.0633  0.0326  0.4033  0.3805
 A-DIIS (wt  0.272):  0.0000  0.0000  0.0000  0.0000  0.0000  0.0020  0.0000  0.0000  0.4615  0.5365
  DIIS coefficients: -0.0002 -0.0096  0.0011  0.0000 -0.0106  0.1075  0.0461  0.0238  0.4191  0.4229
 SCF Error: norm([F,P])=      0.148059303135, max([F,P])=      0.034371063076
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2469)  ( 2.00    -0.2439)  ( 2.00    -0.2420)  ( 2.00    -0.2119)
                     ( 2.00    -0.2079)  ( 2.00    -0.2029)  ( 2.00    -0.2021)  ( 2.00    -0.1765)
                     ( 2.00    -0.1721)  ( 2.00    -0.1584)  ( 0.00    -0.1344)

 CYCLE   13
  SDIIS (wt  0.000): -0.0135 -0.0007 -0.0012 -0.0064  0.0809  0.0542  0.0022  0.3266  0.3043  0.2537
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.1664  0.4816  0.3520
  DIIS coefficients:  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.1664  0.4816  0.3520
 SCF Error: norm([F,P])=      0.162891254827, max([F,P])=      0.037575604012
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2485)  ( 2.00    -0.2446)  ( 2.00    -0.2425)  ( 2.00    -0.2141)
                     ( 2.00    -0.2095)  ( 2.00    -0.2038)  ( 2.00    -0.2029)  ( 2.00    -0.1847)
                     ( 2.00    -0.1776)  ( 2.00    -0.1651)  ( 0.00    -0.1363)

 CYCLE   14
  SDIIS (wt  0.914):  0.0005 -0.0002 -0.0037  0.0227  0.0045  0.0032  0.1181  0.3308  0.2423  0.2818
 A-DIIS (wt  0.086):  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.1893  0.2900  0.5207
  DIIS coefficients:  0.0004 -0.0002 -0.0034  0.0208  0.0041  0.0029  0.1080  0.3187  0.2464  0.3022
 SCF Error: norm([F,P])=      0.060567096057, max([F,P])=      0.009465898345
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2476)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2131)
                     ( 2.00    -0.2086)  ( 2.00    -0.2031)  ( 2.00    -0.2022)  ( 2.00    -0.1822)
                     ( 2.00    -0.1758)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   15
  SDIIS (wt  1.000): -0.0001 -0.0008 -0.0005 -0.0060 -0.0003  0.0509  0.2136  0.1743  0.2332  0.3357
  DIIS coefficients: -0.0001 -0.0008 -0.0005 -0.0060 -0.0003  0.0509  0.2136  0.1743  0.2332  0.3357
 SCF Error: norm([F,P])=      0.005747535940, max([F,P])=      0.000681765725
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2426)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1631)  ( 0.00    -0.1354)

 CYCLE   16
  SDIIS (wt  1.000): -0.0003 -0.0026 -0.0047 -0.0003  0.0255  0.1204  0.1009  0.1381  0.2357  0.3873
  DIIS coefficients: -0.0003 -0.0026 -0.0047 -0.0003  0.0255  0.1204  0.1009  0.1381  0.2357  0.3873
 SCF Error: norm([F,P])=      0.001536922284, max([F,P])=      0.000288221533
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   17
  SDIIS (wt  1.000): -0.0026 -0.0025 -0.0002  0.0073  0.0435  0.0405  0.0536  0.1090  0.2880  0.4634
  DIIS coefficients: -0.0026 -0.0025 -0.0002  0.0073  0.0435  0.0405  0.0536  0.1090  0.2880  0.4634
 SCF Error: norm([F,P])=      0.000889488846, max([F,P])=      0.000199995372
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   18
  SDIIS (wt  1.000):  0.0001  0.0001  0.0003 -0.0009  0.0019 -0.0005  0.0141  0.1172  0.3844  0.4833
  DIIS coefficients:  0.0001  0.0001  0.0003 -0.0009  0.0019 -0.0005  0.0141  0.1172  0.3844  0.4833
 SCF Error: norm([F,P])=      0.000356498407, max([F,P])=      0.000072639574
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2131)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1758)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   19
  SDIIS (wt  1.000):  0.0000  0.0003 -0.0001  0.0012  0.0001  0.0072  0.0578  0.2054  0.3335  0.3946
  DIIS coefficients:  0.0000  0.0003 -0.0001  0.0012  0.0001  0.0072  0.0578  0.2054  0.3335  0.3946
 SCF Error: norm([F,P])=      0.000151323117, max([F,P])=      0.000028824213
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2131)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   20
  SDIIS (wt  1.000):  0.0001 -0.0002  0.0006  0.0000  0.0039  0.0331  0.1219  0.2072  0.2996  0.3337
  DIIS coefficients:  0.0001 -0.0002  0.0006  0.0000  0.0039  0.0331  0.1219  0.2072  0.2996  0.3337
 SCF Error: norm([F,P])=      0.000075743056, max([F,P])=      0.000015581665
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   21
  SDIIS (wt  1.000): -0.0002  0.0001 -0.0001  0.0015  0.0150  0.0582  0.1003  0.1534  0.2286  0.4433
  DIIS coefficients: -0.0002  0.0001 -0.0001  0.0015  0.0150  0.0582  0.1003  0.1534  0.2286  0.4433
 SCF Error: norm([F,P])=      0.000026653196, max([F,P])=      0.000005549804
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   22
  SDIIS (wt  1.000):  0.0001  0.0000  0.0005  0.0046  0.0190  0.0356  0.0625  0.1175  0.3412  0.4190
  DIIS coefficients:  0.0001  0.0000  0.0005  0.0046  0.0190  0.0356  0.0625  0.1175  0.3412  0.4190
 SCF Error: norm([F,P])=      0.000006807471, max([F,P])=      0.000000725370
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   23
  SDIIS (wt  1.000):  0.0000  0.0000  0.0006  0.0038  0.0093  0.0207  0.0482  0.1770  0.2971  0.4431
  DIIS coefficients:  0.0000  0.0000  0.0006  0.0038  0.0093  0.0207  0.0482  0.1770  0.2971  0.4431
 SCF Error: norm([F,P])=      0.000006206356, max([F,P])=      0.000001422621
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   24
  SDIIS (wt  1.000):  0.0000  0.0003  0.0016  0.0039  0.0094  0.0233  0.0823  0.1362  0.3014  0.4416
  DIIS coefficients:  0.0000  0.0003  0.0016  0.0039  0.0094  0.0233  0.0823  0.1362  0.3014  0.4416
 SCF Error: norm([F,P])=      0.000001602294, max([F,P])=      0.000000226887
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 CYCLE   25
  SDIIS (wt  1.000):  0.0001  0.0008  0.0020  0.0049  0.0120  0.0413  0.0690  0.1802  0.3125  0.3772
  DIIS coefficients:  0.0001  0.0008  0.0020  0.0049  0.0120  0.0413  0.0690  0.1802  0.3125  0.3772
 SCF Error: norm([F,P])=      0.000000598538, max([F,P])=      0.000000090349
 orbitals (Q,E):
 ---------------
 A :130...140        ( 2.00    -0.2475)  ( 2.00    -0.2445)  ( 2.00    -0.2425)  ( 2.00    -0.2132)
                     ( 2.00    -0.2087)  ( 2.00    -0.2031)  ( 2.00    -0.2023)  ( 2.00    -0.1824)
                     ( 2.00    -0.1759)  ( 2.00    -0.1630)  ( 0.00    -0.1354)

 SCF CONVERGED

 CYCLE   26
1
 ***************************************************************************************************



                                                *******************
                                                *  R E S U L T S  *
                                                *******************
  
 *** Setting up for NEW gradients in Focky
 *** Using FIT density in Focky

 Orbital Energies, per Irrep and Spin:
 ======================================
                        Occup              E (au)              E (eV)       Diff (eV) with prev. cycle
                        -----      --------------------        ------       --------------------------
 A
             130        2.000     -0.24750287045466E+00        -6.735               3.60E-07
             131        2.000     -0.24450743357270E+00        -6.653               6.10E-09
             132        2.000     -0.24253770998837E+00        -6.600               6.16E-09
             133        2.000     -0.21315071980275E+00        -5.800              -3.87E-08
             134        2.000     -0.20866140607608E+00        -5.678              -5.76E-08
             135        2.000     -0.20310736975905E+00        -5.527              -5.95E-08
             136        2.000     -0.20225694296114E+00        -5.504              -5.59E-08
             137        2.000     -0.18236310006549E+00        -4.962               5.02E-09
             138        2.000     -0.17585152006843E+00        -4.785               5.86E-08
             139        2.000     -0.16303528551246E+00        -4.436               7.56E-08
             140        0.000     -0.13541865322072E+00        -3.685
             141        0.000     -0.12664412135081E+00        -3.446
             142        0.000     -0.10587583591284E+00        -2.881
             143        0.000     -0.10055355018874E+00        -2.736
             144        0.000     -0.93599096128954E-01        -2.547
             145        0.000     -0.92794887879144E-01        -2.525
             146        0.000     -0.91111227310357E-01        -2.479
             147        0.000     -0.90113556837449E-01        -2.452
             148        0.000     -0.89628709749848E-01        -2.439
             149        0.000     -0.88612619606509E-01        -2.411
  
 HOMO :      139 A                -0.16303528551246E+00
 LUMO :      140 A                -0.13541865322072E+00
  


 Orbital Energies of the Core Orbitals:
 ======================================
 (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order)

 AtomType  Orbital  Atom                   E (au)                        E (eV)
 --------  -------  ----           --------------------        ----------------
 Fe          1S        1          -0.25479299413594E+03               -6933.270
             2S        1          -0.29534204377649E+02                -803.667
             2P        1          -0.25478194707865E+02                -693.297
 N           1S        2          -0.14080403197710E+02                -383.147
                       3          -0.14098804789938E+02                -383.648
                       4          -0.14070435053424E+02                -382.876
                       5          -0.14133774902184E+02                -384.600
                       8          -0.14040419030404E+02                -382.059
                      40          -0.13984385633983E+02                -380.534
                      46          -0.14080398852675E+02                -383.147
                      47          -0.14098802191706E+02                -383.648
                      48          -0.14070432258676E+02                -382.876
                      49          -0.14133765200483E+02                -384.599
                      52          -0.14040413935411E+02                -382.059
                      83          -0.13984372267438E+02                -380.534
 C           1S        6          -0.99985759338460E+01                -272.075
                       9          -0.99860473738857E+01                -271.734
                      10          -0.99635304211257E+01                -271.121
                      12          -0.10013801829437E+02                -272.489
                      13          -0.10023972568233E+02                -272.766
                      14          -0.10026163444774E+02                -272.826
                      15          -0.99679704105431E+01                -271.242
                      16          -0.99507137215008E+01                -270.773
                      18          -0.99457196515975E+01                -270.637
                      20          -0.99460066010153E+01                -270.645
                      22          -0.99438908294919E+01                -270.587
                      24          -0.99470980214484E+01                -270.674
                      26          -0.10006309002026E+02                -272.286
                      27          -0.99652173910989E+01                -271.167
                      29          -0.99593826374335E+01                -271.009
                      31          -0.99716857041955E+01                -271.343
                      32          -0.99601213310136E+01                -271.029
                      34          -0.99653599817052E+01                -271.171
                      36          -0.99431456398283E+01                -270.567
                      41          -0.99058603775725E+01                -269.552
                      50          -0.99985686079421E+01                -272.075
                      53          -0.99860461998815E+01                -271.734
                      54          -0.99635281398165E+01                -271.121
                      55          -0.10013793691718E+02                -272.489
                      56          -0.10023966900408E+02                -272.766
                      57          -0.10026165499274E+02                -272.826
                      58          -0.99679676358385E+01                -271.242
                      59          -0.99507053180620E+01                -270.772
                      61          -0.99457096507871E+01                -270.637
                      63          -0.99459947822490E+01                -270.644
                      65          -0.99438829700449E+01                -270.587
                      67          -0.99470879226457E+01                -270.674
                      69          -0.10006304804827E+02                -272.285
                      70          -0.99652201503487E+01                -271.167
                      72          -0.99593883797851E+01                -271.009
                      74          -0.99716872751797E+01                -271.343
                      75          -0.99601180193077E+01                -271.029
                      77          -0.99653572372555E+01                -271.171
                      79          -0.99431428047081E+01                -270.567
                      84          -0.99058469700447E+01                -269.552
 B           1S       42          -0.64093763171534E+01                -174.408
                      85          -0.64093561940834E+01                -174.407


 Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
         Sum-of-Fragments:                             0.20200046019674
         Orthogonalized Fragments:                     0.00082013899866
         SCF:                                          0.00165714350298



 ==========================
 Electron Density at Nuclei
 ==========================
  
 The electron density is calculated at points on a small sphere around the center of a nucleus.
 The printed electron density is the average electron density on these points.
 The radius of the sphere is the printed approximate finite nuclear radius.

         Atom        Nuclear Radius (Angstrom)             Electron Density (a.u.)
         ----        -------------------------             -----------------------
     1)   Fe                0.0000486501                            11785.62817
     2)   N                 0.0000333706                              201.89724
     3)   N                 0.0000333706                              201.97960
     4)   N                 0.0000333706                              202.24388
     5)   N                 0.0000333706                              201.47000
     6)   C                 0.0000320678                              124.28737
     7)   H                 0.0000181514                                0.49067
     8)   N                 0.0000333706                              202.10783
     9)   C                 0.0000320678                              124.25467
    10)   C                 0.0000320678                              124.23978
    11)   H                 0.0000181514                                0.49234
    12)   C                 0.0000320678                              124.19953
    13)   C                 0.0000320678                              124.21600
    14)   C                 0.0000320678                              124.24401
    15)   C                 0.0000320678                              124.17433
    16)   C                 0.0000320678                              124.23510
    17)   H                 0.0000181514                                0.49697
    18)   C                 0.0000320678                              124.23299
    19)   H                 0.0000181514                                0.49649
    20)   C                 0.0000320678                              124.24146
    21)   H                 0.0000181514                                0.49639
    22)   C                 0.0000320678                              124.23640
    23)   H                 0.0000181514                                0.49609
    24)   C                 0.0000320678                              124.24443
    25)   H                 0.0000181514                                0.49343
    26)   C                 0.0000320678                              124.17101
    27)   C                 0.0000320678                              124.25068
    28)   H                 0.0000181514                                0.49179
    29)   C                 0.0000320678                              124.23827
    30)   H                 0.0000181514                                0.49536
    31)   C                 0.0000320678                              124.22241
    32)   C                 0.0000320678                              124.24301
    33)   H                 0.0000181514                                0.49539
    34)   C                 0.0000320678                              124.25040
    35)   H                 0.0000181514                                0.49156
    36)   C                 0.0000320678                              124.05505
    37)   H                 0.0000181514                                0.49602
    38)   H                 0.0000181514                                0.49311
    39)   H                 0.0000181514                                0.49326
    40)   N                 0.0000333706                              202.14811
    41)   C                 0.0000320678                              124.80858
    42)   B                 0.0000313614                               69.68659
    43)   H                 0.0000181514                                0.46683
    44)   H                 0.0000181514                                0.46699
    45)   H                 0.0000181514                                0.46714
    46)   N                 0.0000333706                              201.89724
    47)   N                 0.0000333706                              201.97958
    48)   N                 0.0000333706                              202.24389
    49)   N                 0.0000333706                              201.46998
    50)   C                 0.0000320678                              124.28737
    51)   H                 0.0000181514                                0.49067
    52)   N                 0.0000333706                              202.10781
    53)   C                 0.0000320678                              124.25466
    54)   C                 0.0000320678                              124.23979
    55)   C                 0.0000320678                              124.19956
    56)   C                 0.0000320678                              124.21604
    57)   C                 0.0000320678                              124.24397
    58)   C                 0.0000320678                              124.17431
    59)   C                 0.0000320678                              124.23507
    60)   H                 0.0000181514                                0.49697
    61)   C                 0.0000320678                              124.23300
    62)   H                 0.0000181514                                0.49648
    63)   C                 0.0000320678                              124.24148
    64)   H                 0.0000181514                                0.49639
    65)   C                 0.0000320678                              124.23640
    66)   H                 0.0000181514                                0.49608
    67)   C                 0.0000320678                              124.24443
    68)   H                 0.0000181514                                0.49343
    69)   C                 0.0000320678                              124.17104
    70)   C                 0.0000320678                              124.25070
    71)   H                 0.0000181514                                0.49179
    72)   C                 0.0000320678                              124.23827
    73)   H                 0.0000181514                                0.49536
    74)   C                 0.0000320678                              124.22242
    75)   C                 0.0000320678                              124.24303
    76)   H                 0.0000181514                                0.49539
    77)   C                 0.0000320678                              124.25042
    78)   H                 0.0000181514                                0.49155
    79)   C                 0.0000320678                              124.05506
    80)   H                 0.0000181514                                0.49603
    81)   H                 0.0000181514                                0.49312
    82)   H                 0.0000181514                                0.49326
    83)   N                 0.0000333706                              202.14804
    84)   C                 0.0000320678                              124.80858
    85)   B                 0.0000313614                               69.68660
    86)   H                 0.0000181514                                0.46683
    87)   H                 0.0000181514                                0.46700
    88)   H                 0.0000181514                                0.46713
    89)   H                 0.0000181514                                0.49904
    90)   H                 0.0000181514                                0.49904
    91)   H                 0.0000181514                                0.49234



 =======================================
 M U L L I K E N   P O P U L A T I O N S
 =======================================
  
 The survey below gives for each atom:
 a) the total charge (Z minus electrons)
 b) the net spin polarization (nr of electrons spin-A minus spin-B)
 c) for each spin the atomic electron valence density (integrated) per L-value.

 Atom              Charge    Spin density          S         P         D         F
 ----              ------    ------------       ------    ------    ------    ------
 1 Fe              0.6636                       1.9788    6.6299    6.6924    0.0352
 2 N              -0.3494                       1.5654    3.7028    0.0750    0.0062
 3 N              -0.1810                       1.5590    3.5152    0.0988    0.0080
 4 N              -0.2602                       1.6358    3.5338    0.0836    0.0070
 5 N              -0.2211                       1.4694    3.6529    0.0914    0.0074
 6 C               0.4875                       1.0738    2.3300    0.1012    0.0074
 7 H              -0.0839                       0.9833    0.0947    0.0058    0.0000
 8 N              -0.3087                       1.5917    3.6424    0.0692    0.0054
 9 C               0.3364                       1.1109    2.4641    0.0824    0.0062
 10 C              0.1739                       1.1615    2.6041    0.0556    0.0048
 11 H             -0.1676                       1.0726    0.0892    0.0058    0.0000
 12 C              0.2181                       1.1851    2.4912    0.0981    0.0075
 13 C              0.3307                       1.1359    2.4101    0.1139    0.0094
 14 C              0.2783                       1.1441    2.4524    0.1162    0.0090
 15 C             -0.0338                       1.2184    2.7330    0.0764    0.0061
 16 C              0.2095                       1.1553    2.5722    0.0581    0.0049
 17 H             -0.1646                       1.0702    0.0884    0.0059    0.0000
 18 C              0.2000                       1.1589    2.5776    0.0585    0.0049
 19 H             -0.2139                       1.1324    0.0760    0.0055    0.0000
 20 C              0.1990                       1.1562    2.5812    0.0587    0.0049
 21 H             -0.1959                       1.1156    0.0749    0.0055    0.0000
 22 C              0.1858                       1.1643    2.5865    0.0585    0.0049
 23 H             -0.1990                       1.1186    0.0749    0.0055    0.0000
 24 C              0.2416                       1.1494    2.5464    0.0577    0.0049
 25 H             -0.1714                       1.0859    0.0797    0.0058    0.0000
 26 C              0.0659                       1.2329    2.6002    0.0939    0.0072
 27 C              0.2428                       1.1779    2.5166    0.0578    0.0049
 28 H             -0.1955                       1.1122    0.0776    0.0057    0.0000
 29 C              0.2329                       1.1507    2.5542    0.0574    0.0049
 30 H             -0.1841                       1.1013    0.0771    0.0057    0.0000
 31 C              0.1149                       1.2352    2.5646    0.0794    0.0060
 32 C              0.2171                       1.1589    2.5615    0.0577    0.0048
 33 H             -0.1939                       1.1108    0.0774    0.0057    0.0000
 34 C              0.1779                       1.1840    2.5751    0.0581    0.0049
 35 H             -0.1751                       1.0938    0.0756    0.0057    0.0000
 36 C              0.4003                       1.0270    2.5311    0.0395    0.0022
 37 H             -0.1921                       1.1071    0.0789    0.0061    0.0000
 38 H             -0.1546                       1.0667    0.0818    0.0061    0.0000
 39 H             -0.1561                       1.0683    0.0817    0.0061    0.0000
 40 N             -0.2763                       1.5751    3.6446    0.0509    0.0057
 41 C              0.0073                       1.4101    2.5053    0.0700    0.0073
 42 B              0.5073                       0.5171    1.9323    0.0412    0.0022
 43 H             -0.2896                       1.2402    0.0468    0.0025    0.0000
 44 H             -0.2977                       1.2482    0.0470    0.0025    0.0000
 45 H             -0.2874                       1.2384    0.0464    0.0025    0.0000
 46 N             -0.3494                       1.5654    3.7027    0.0750    0.0062
 47 N             -0.1810                       1.5590    3.5152    0.0988    0.0080
 48 N             -0.2602                       1.6358    3.5338    0.0836    0.0070
 49 N             -0.2212                       1.4694    3.6529    0.0914    0.0074
 50 C              0.4876                       1.0738    2.3300    0.1012    0.0074
 51 H             -0.0839                       0.9834    0.0947    0.0058    0.0000
 52 N             -0.3087                       1.5917    3.6424    0.0692    0.0054
 53 C              0.3364                       1.1109    2.4641    0.0824    0.0062
 54 C              0.1740                       1.1616    2.6041    0.0556    0.0048
 55 C              0.2181                       1.1851    2.4912    0.0981    0.0075
 56 C              0.3308                       1.1359    2.4100    0.1139    0.0094
 57 C              0.2783                       1.1441    2.4525    0.1162    0.0090
 58 C             -0.0337                       1.2183    2.7329    0.0764    0.0061
 59 C              0.2095                       1.1553    2.5722    0.0581    0.0049
 60 H             -0.1645                       1.0701    0.0884    0.0059    0.0000
 61 C              0.2001                       1.1589    2.5776    0.0585    0.0049
 62 H             -0.2139                       1.1324    0.0760    0.0055    0.0000
 63 C              0.1990                       1.1562    2.5812    0.0587    0.0049
 64 H             -0.1959                       1.1156    0.0749    0.0055    0.0000
 65 C              0.1858                       1.1644    2.5865    0.0585    0.0049
 66 H             -0.1990                       1.1186    0.0749    0.0055    0.0000
 67 C              0.2416                       1.1494    2.5464    0.0577    0.0049
 68 H             -0.1714                       1.0859    0.0797    0.0058    0.0000
 69 C              0.0657                       1.2329    2.6003    0.0939    0.0072
 70 C              0.2428                       1.1779    2.5165    0.0578    0.0049
 71 H             -0.1955                       1.1122    0.0776    0.0057    0.0000
 72 C              0.2329                       1.1507    2.5542    0.0574    0.0049
 73 H             -0.1841                       1.1013    0.0771    0.0057    0.0000
 74 C              0.1148                       1.2353    2.5646    0.0794    0.0060
 75 C              0.2171                       1.1589    2.5615    0.0577    0.0048
 76 H             -0.1939                       1.1108    0.0774    0.0057    0.0000
 77 C              0.1780                       1.1840    2.5750    0.0581    0.0049
 78 H             -0.1751                       1.0938    0.0756    0.0057    0.0000
 79 C              0.4003                       1.0270    2.5311    0.0395    0.0022
 80 H             -0.1921                       1.1071    0.0789    0.0061    0.0000
 81 H             -0.1546                       1.0667    0.0818    0.0061    0.0000
 82 H             -0.1561                       1.0683    0.0817    0.0061    0.0000
 83 N             -0.2763                       1.5751    3.6446    0.0509    0.0057
 84 C              0.0073                       1.4101    2.5053    0.0700    0.0073
 85 B              0.5073                       0.5171    1.9323    0.0412    0.0022
 86 H             -0.2896                       1.2403    0.0468    0.0025    0.0000
 87 H             -0.2977                       1.2482    0.0470    0.0025    0.0000
 88 H             -0.2874                       1.2384    0.0464    0.0025    0.0000
 89 H             -0.2061                       1.1312    0.0695    0.0054    0.0000
 90 H             -0.2061                       1.1312    0.0695    0.0054    0.0000
 91 H             -0.1676                       1.0727    0.0892    0.0058    0.0000

 Populations of individual BAS functions
 ----------------------------------------
 1 Fe          -0.0163 -0.0268  0.0310  0.0309  0.0308  0.7750  1.2623  0.3254  0.3241  0.3236
                1.3617  1.3613  1.3622  0.3107  0.3046  0.3029  0.1748  0.3825  0.3783  0.1529
                0.3936  0.1489  0.2121  0.9534  0.9246  0.2043  1.0433  0.2051  0.0724  0.4263
                0.4130  0.0710  0.4636  0.0724  0.0146 -0.1894  0.1594  0.2579  0.1536  0.1491
                0.0170  0.0001  0.0002 -0.0024  0.0004 -0.0026  0.0125 -0.0007 -0.0014  0.0120
 2 N            0.0004  0.6804  0.9283 -0.0436  0.3550  0.0483  0.3620  0.7433  0.8196  0.8446
                0.1614  0.1686  0.1999 -0.0167  0.0119  0.0137  0.0315  0.0261  0.0086 -0.0092
               -0.0073 -0.0066  0.0073  0.0007  0.0034  0.0074  0.0065  0.0022  0.0017
 3 N            0.0004  0.6646  0.9381 -0.0442  0.3058  0.2341  0.0452  0.7773  0.8200  0.8140
                0.1649  0.1877  0.1663 -0.0161  0.0184  0.0172  0.0212  0.0279  0.0303 -0.0094
               -0.0073 -0.0070  0.0054  0.0008  0.0060  0.0061  0.0034  0.0040  0.0059
 4 N            0.0004  0.7239  0.9558 -0.0443  0.2979  0.0284  0.3499  0.7446  0.7362  0.8626
                0.1567  0.1483  0.2091 -0.0068  0.0156  0.0126  0.0316  0.0295  0.0011 -0.0076
               -0.0065 -0.0052  0.0058  0.0013  0.0029  0.0052  0.0073  0.0040 -0.0002
 5 N            0.0004  0.6186  0.8927 -0.0423  0.4576  0.0728  0.0255  0.8675  0.8361  0.8518
                0.2026  0.1698  0.1693 -0.0253  0.0163  0.0150  0.0280  0.0237  0.0336 -0.0123
               -0.0081 -0.0083  0.0068  0.0005  0.0076  0.0067  0.0023  0.0033  0.0089
 8 N            0.0004  0.6807  0.9559 -0.0453  0.3249  0.2656  0.1249  0.6835  0.8836  0.8364
                0.1423  0.2008  0.1803 -0.0062  0.0108  0.0108  0.0091  0.0172  0.0274 -0.0065
               -0.0044 -0.0057  0.0027  0.0003  0.0054  0.0035 -0.0010  0.0028  0.0083
 40 N           0.0004  0.6775  0.9424 -0.0452 -0.0187  0.3532  0.3553  0.9278  0.7452  0.7445
                0.1976  0.1697  0.1699  0.0392  0.0200  0.0198 -0.0144  0.0004 -0.0142  0.0162
                0.0115  0.0115 -0.0074  0.0001 -0.0073 -0.0071 -0.0023 -0.0023 -0.0071
 46 N           0.0004  0.6804  0.9283 -0.0436  0.3550  0.0483  0.3620  0.7433  0.8196  0.8446
                0.1614  0.1686  0.1999 -0.0167  0.0119  0.0137  0.0315  0.0261  0.0086 -0.0092
               -0.0073 -0.0066  0.0073  0.0007  0.0034  0.0074  0.0065  0.0022  0.0017
 47 N           0.0004  0.6646  0.9381 -0.0442  0.3058  0.2341  0.0452  0.7773  0.8200  0.8141
                0.1649  0.1877  0.1663 -0.0161  0.0184  0.0172  0.0212  0.0279  0.0303 -0.0094
               -0.0073 -0.0070  0.0054  0.0008  0.0060  0.0061  0.0034  0.0040  0.0059
 48 N           0.0004  0.7239  0.9558 -0.0443  0.2979  0.0284  0.3499  0.7446  0.7362  0.8626
                0.1567  0.1483  0.2091 -0.0068  0.0156  0.0126  0.0316  0.0295  0.0011 -0.0076
               -0.0065 -0.0052  0.0058  0.0013  0.0029  0.0052  0.0073  0.0040 -0.0002
 49 N           0.0004  0.6186  0.8927 -0.0423  0.4576  0.0728  0.0255  0.8675  0.8360  0.8517
                0.2026  0.1698  0.1693 -0.0253  0.0163  0.0150  0.0280  0.0237  0.0337 -0.0123
               -0.0081 -0.0083  0.0068  0.0005  0.0076  0.0067  0.0023  0.0033  0.0089
 52 N           0.0004  0.6807  0.9559 -0.0453  0.3249  0.2656  0.1249  0.6835  0.8836  0.8364
                0.1423  0.2008  0.1803 -0.0062  0.0108  0.0108  0.0091  0.0172  0.0274 -0.0065
               -0.0044 -0.0057  0.0027  0.0003  0.0054  0.0035 -0.0010  0.0028  0.0083
 83 N           0.0004  0.6775  0.9424 -0.0452 -0.0187  0.3532  0.3553  0.9278  0.7452  0.7445
                0.1976  0.1697  0.1699  0.0392  0.0200  0.0198 -0.0144  0.0004 -0.0142  0.0162
                0.0115  0.0115 -0.0074  0.0001 -0.0073 -0.0071 -0.0023 -0.0023 -0.0071
 6 C            0.0004  0.3112  0.7953 -0.0332 -0.0063 -0.2147 -0.1859  0.6632  0.8229  0.7245
                0.1278  0.2018  0.1968 -0.0172  0.0088  0.0175  0.0190  0.0396  0.0335 -0.0059
               -0.0042 -0.0051  0.0025  0.0006  0.0053  0.0023  0.0008  0.0047  0.0065
 9 C            0.0004  0.3593  0.7831 -0.0319  0.0520 -0.1104 -0.2724  0.6705  0.7305  0.8656
                0.1284  0.1997  0.2003 -0.0182  0.0160  0.0053  0.0356  0.0235  0.0202 -0.0059
               -0.0053 -0.0040  0.0054  0.0007  0.0018  0.0068  0.0044  0.0010  0.0013
 10 C           0.0004  0.4274  0.7643 -0.0306  0.1469 -0.2082 -0.2300  0.6855  0.8446  0.8253
                0.1409  0.2024  0.1967 -0.0196  0.0059  0.0090  0.0185  0.0169  0.0248 -0.0066
               -0.0047 -0.0051  0.0030  0.0003  0.0049  0.0033  0.0010  0.0031  0.0056
 12 C           0.0004  0.4559  0.7585 -0.0297  0.0891 -0.1772 -0.2688  0.7190  0.7652  0.8433
                0.1414  0.1787  0.2006 -0.0226  0.0158  0.0162  0.0226  0.0349  0.0312 -0.0080
               -0.0056 -0.0061  0.0043  0.0006  0.0056  0.0040  0.0020  0.0044  0.0062
 13 C           0.0004  0.4151  0.7498 -0.0294  0.0482 -0.2792 -0.1770  0.7692  0.7508  0.7697
                0.1585  0.1772  0.1927 -0.0229  0.0218  0.0181  0.0348  0.0327  0.0294 -0.0087
               -0.0061 -0.0062  0.0058  0.0004  0.0058  0.0069  0.0034  0.0021  0.0060
 14 C           0.0004  0.4135  0.7599 -0.0297  0.0505 -0.1765 -0.1741  0.7333  0.8092  0.6923
                0.1486  0.1993  0.1699 -0.0219  0.0189  0.0209  0.0375  0.0321  0.0286 -0.0078
               -0.0063 -0.0054  0.0056  0.0010  0.0044  0.0070  0.0042  0.0025  0.0038
 15 C           0.0004  0.4967  0.7506 -0.0293  0.0906 -0.1706 -0.0400  0.7354  0.8055  0.7830
                0.1630  0.1814  0.1847 -0.0067  0.0146  0.0109  0.0254  0.0190  0.0132 -0.0046
               -0.0032 -0.0021  0.0038  0.0008  0.0024  0.0049  0.0028  0.0000  0.0012
 16 C           0.0004  0.4182  0.7673 -0.0307  0.0144 -0.1977 -0.1079  0.7246  0.8136  0.7891
                0.1560  0.1983  0.1817 -0.0086  0.0138  0.0066  0.0262  0.0156  0.0045 -0.0044
               -0.0033 -0.0015  0.0048  0.0006  0.0010  0.0059  0.0044 -0.0009 -0.0016
 18 C           0.0004  0.4201  0.7692 -0.0308  0.0351 -0.2180 -0.1041  0.7218  0.8288  0.7770
                0.1564  0.1972  0.1834 -0.0081  0.0115  0.0082  0.0184  0.0172  0.0114 -0.0042
               -0.0030 -0.0016  0.0030  0.0008  0.0025  0.0039  0.0019  0.0003  0.0014
 20 C           0.0004  0.4144  0.7723 -0.0310  0.0458 -0.2132 -0.0942  0.7041  0.8356  0.7663
                0.1555  0.1970  0.1843 -0.0042  0.0086  0.0098  0.0156  0.0151  0.0138 -0.0032
               -0.0019 -0.0013  0.0018  0.0008  0.0025  0.0020  0.0011  0.0012  0.0019
 22 C           0.0004  0.4258  0.7689 -0.0307  0.0288 -0.1711 -0.1296  0.7236  0.7986  0.7988
                0.1548  0.2014  0.1810 -0.0090  0.0130  0.0067  0.0270  0.0154  0.0054 -0.0044
               -0.0034 -0.0016  0.0048  0.0006  0.0011  0.0059  0.0042 -0.0009 -0.0014
 24 C           0.0004  0.4067  0.7734 -0.0312  0.0048 -0.2118 -0.1193  0.7266  0.8336  0.7796
                0.1533  0.2005  0.1790 -0.0085  0.0114  0.0083  0.0193  0.0161  0.0112 -0.0042
               -0.0032 -0.0016  0.0031  0.0008  0.0024  0.0042  0.0018  0.0002  0.0014
 26 C           0.0004  0.5265  0.7335 -0.0275 -0.1629  0.0764 -0.1039  0.8303  0.7161  0.7143
                0.2053  0.1643  0.1603  0.0272  0.0182  0.0243 -0.0049  0.0158  0.0134  0.0048
                0.0041  0.0027 -0.0028  0.0012  0.0002 -0.0044 -0.0011  0.0022  0.0002
 27 C           0.0004  0.4448  0.7629 -0.0302 -0.2500 -0.0092 -0.1227  0.8413  0.7311  0.7904
                0.1924  0.1600  0.1832  0.0142  0.0104  0.0159 -0.0020  0.0086  0.0107  0.0024
                0.0019  0.0013 -0.0015  0.0008  0.0004 -0.0026 -0.0008  0.0018  0.0012
 29 C           0.0004  0.4124  0.7686 -0.0308 -0.2082  0.0025 -0.1191  0.8311  0.7345  0.7793
                0.1934  0.1587  0.1820  0.0148  0.0105  0.0149 -0.0057  0.0091  0.0138  0.0023
                0.0021  0.0010 -0.0023  0.0009  0.0012 -0.0035 -0.0014  0.0027  0.0020
 31 C           0.0004  0.5051  0.7592 -0.0295 -0.1034  0.0217 -0.1704  0.7876  0.7138  0.7952
                0.1966  0.1532  0.1702  0.0237  0.0147  0.0207 -0.0033  0.0110  0.0124  0.0043
                0.0038  0.0027 -0.0026  0.0010  0.0002 -0.0042 -0.0012  0.0019  0.0000
 32 C           0.0004  0.4227  0.7663 -0.0305 -0.2021  0.0088 -0.1212  0.8287  0.7272  0.7857
                0.1932  0.1596  0.1816  0.0149  0.0095  0.0156 -0.0020  0.0092  0.0105  0.0022
                0.0018  0.0012 -0.0015  0.0008  0.0005 -0.0025 -0.0008  0.0019  0.0012
 34 C           0.0004  0.4553  0.7581 -0.0299 -0.2291  0.0259 -0.0998  0.8346  0.7276  0.7780
                0.1926  0.1607  0.1847  0.0144  0.0109  0.0156 -0.0053  0.0092  0.0133  0.0025
                0.0022  0.0011 -0.0024  0.0009  0.0011 -0.0036 -0.0014  0.0026  0.0019
 36 C           0.0005  0.2835  0.7753 -0.0323 -0.1435 -0.1222 -0.1432  0.8146  0.7864  0.7756
                0.1932  0.1880  0.1822  0.0019  0.0035  0.0099  0.0065  0.0088  0.0088 -0.0005
               -0.0014 -0.0006 -0.0006  0.0003  0.0016  0.0006  0.0002  0.0015  0.0012
 41 C           0.0004  0.6328  0.8082 -0.0314 -0.1114  0.0562  0.0551  0.7922  0.5990  0.5989
                0.2486  0.1335  0.1332  0.0479  0.0274  0.0274 -0.0164  0.0001 -0.0164  0.0158
                0.0096  0.0096 -0.0068  0.0000 -0.0068 -0.0053 -0.0018 -0.0017 -0.0053
 50 C           0.0004  0.3112  0.7953 -0.0332 -0.0063 -0.2147 -0.1859  0.6632  0.8229  0.7245
                0.1278  0.2018  0.1968 -0.0172  0.0088  0.0175  0.0190  0.0396  0.0335 -0.0059
               -0.0042 -0.0051  0.0025  0.0006  0.0053  0.0023  0.0008  0.0047  0.0065
 53 C           0.0004  0.3593  0.7831 -0.0319  0.0520 -0.1104 -0.2724  0.6705  0.7305  0.8656
                0.1284  0.1997  0.2003 -0.0182  0.0160  0.0053  0.0356  0.0235  0.0202 -0.0059
               -0.0053 -0.0040  0.0054  0.0007  0.0018  0.0068  0.0044  0.0010  0.0013
 54 C           0.0004  0.4274  0.7643 -0.0306  0.1468 -0.2083 -0.2300  0.6855  0.8446  0.8253
                0.1409  0.2024  0.1967 -0.0196  0.0059  0.0090  0.0185  0.0169  0.0248 -0.0066
               -0.0047 -0.0051  0.0030  0.0003  0.0049  0.0033  0.0010  0.0031  0.0056
 55 C           0.0004  0.4559  0.7585 -0.0297  0.0891 -0.1772 -0.2688  0.7190  0.7652  0.8433
                0.1414  0.1787  0.2006 -0.0226  0.0158  0.0162  0.0226  0.0349  0.0312 -0.0080
               -0.0056 -0.0061  0.0043  0.0006  0.0056  0.0040  0.0020  0.0044  0.0062
 56 C           0.0004  0.4151  0.7498 -0.0294  0.0482 -0.2792 -0.1770  0.7692  0.7508  0.7697
                0.1585  0.1772  0.1927 -0.0229  0.0218  0.0181  0.0348  0.0327  0.0294 -0.0087
               -0.0061 -0.0062  0.0058  0.0004  0.0058  0.0069  0.0034  0.0021  0.0060
 57 C           0.0004  0.4135  0.7599 -0.0297  0.0504 -0.1765 -0.1741  0.7333  0.8092  0.6923
                0.1486  0.1993  0.1699 -0.0219  0.0189  0.0209  0.0375  0.0321  0.0286 -0.0078
               -0.0063 -0.0054  0.0056  0.0010  0.0044  0.0070  0.0042  0.0025  0.0038
 58 C           0.0004  0.4966  0.7506 -0.0293  0.0906 -0.1706 -0.0401  0.7353  0.8055  0.7831
                0.1630  0.1814  0.1847 -0.0068  0.0146  0.0109  0.0254  0.0190  0.0133 -0.0047
               -0.0032 -0.0021  0.0038  0.0008  0.0024  0.0049  0.0028  0.0000  0.0012
 59 C           0.0004  0.4182  0.7673 -0.0307  0.0146 -0.1977 -0.1080  0.7246  0.8136  0.7892
                0.1560  0.1983  0.1817 -0.0086  0.0138  0.0066  0.0262  0.0156  0.0045 -0.0044
               -0.0033 -0.0015  0.0048  0.0006  0.0011  0.0059  0.0044 -0.0009 -0.0016
 61 C           0.0004  0.4201  0.7692 -0.0308  0.0352 -0.2180 -0.1042  0.7218  0.8288  0.7771
                0.1564  0.1972  0.1834 -0.0081  0.0115  0.0082  0.0184  0.0172  0.0114 -0.0042
               -0.0030 -0.0016  0.0030  0.0008  0.0025  0.0039  0.0019  0.0003  0.0014
 63 C           0.0004  0.4144  0.7723 -0.0310  0.0459 -0.2132 -0.0942  0.7040  0.8356  0.7664
                0.1555  0.1970  0.1843 -0.0042  0.0086  0.0098  0.0156  0.0151  0.0139 -0.0032
               -0.0019 -0.0013  0.0018  0.0008  0.0025  0.0020  0.0011  0.0012  0.0019
 65 C           0.0004  0.4258  0.7689 -0.0307  0.0289 -0.1711 -0.1297  0.7236  0.7986  0.7989
                0.1548  0.2014  0.1810 -0.0090  0.0130  0.0067  0.0270  0.0154  0.0055 -0.0044
               -0.0034 -0.0016  0.0048  0.0006  0.0011  0.0059  0.0042 -0.0009 -0.0014
 67 C           0.0004  0.4067  0.7734 -0.0312  0.0049 -0.2118 -0.1194  0.7266  0.8336  0.7797
                0.1533  0.2005  0.1790 -0.0085  0.0114  0.0083  0.0193  0.0161  0.0112 -0.0042
               -0.0032 -0.0016  0.0031  0.0008  0.0024  0.0042  0.0018  0.0002  0.0014
 69 C           0.0004  0.5266  0.7334 -0.0275 -0.1629  0.0767 -0.1039  0.8303  0.7161  0.7143
                0.2053  0.1642  0.1603  0.0273  0.0182  0.0243 -0.0050  0.0158  0.0134  0.0049
                0.0041  0.0027 -0.0028  0.0012  0.0002 -0.0044 -0.0011  0.0022  0.0002
 70 C           0.0004  0.4449  0.7629 -0.0302 -0.2501 -0.0091 -0.1227  0.8415  0.7310  0.7904
                0.1924  0.1599  0.1832  0.0142  0.0104  0.0159 -0.0020  0.0086  0.0107  0.0024
                0.0019  0.0013 -0.0015  0.0008  0.0004 -0.0026 -0.0008  0.0018  0.0012
 72 C           0.0004  0.4124  0.7686 -0.0308 -0.2084  0.0027 -0.1191  0.8312  0.7344  0.7793
                0.1934  0.1587  0.1820  0.0148  0.0105  0.0149 -0.0057  0.0091  0.0138  0.0024
                0.0021  0.0010 -0.0023  0.0009  0.0012 -0.0035 -0.0014  0.0027  0.0020
 74 C           0.0004  0.5051  0.7592 -0.0295 -0.1036  0.0220 -0.1705  0.7877  0.7137  0.7952
                0.1967  0.1532  0.1702  0.0238  0.0147  0.0207 -0.0033  0.0110  0.0124  0.0043
                0.0038  0.0027 -0.0026  0.0010  0.0002 -0.0042 -0.0012  0.0019 -0.0001
 75 C           0.0004  0.4227  0.7663 -0.0305 -0.2023  0.0090 -0.1212  0.8288  0.7271  0.7857
                0.1932  0.1596  0.1816  0.0149  0.0095  0.0156 -0.0020  0.0092  0.0105  0.0022
                0.0018  0.0012 -0.0015  0.0008  0.0005 -0.0025 -0.0008  0.0019  0.0012
 77 C           0.0004  0.4553  0.7581 -0.0299 -0.2293  0.0260 -0.0999  0.8347  0.7275  0.7780
                0.1926  0.1606  0.1847  0.0144  0.0109  0.0156 -0.0053  0.0092  0.0132  0.0025
                0.0022  0.0011 -0.0024  0.0009  0.0011 -0.0036 -0.0014  0.0026  0.0018
 79 C           0.0005  0.2835  0.7753 -0.0323 -0.1435 -0.1222 -0.1432  0.8146  0.7864  0.7756
                0.1932  0.1880  0.1822  0.0019  0.0036  0.0099  0.0065  0.0088  0.0088 -0.0005
               -0.0014 -0.0006 -0.0006  0.0003  0.0016  0.0006  0.0002  0.0015  0.0012
 84 C           0.0004  0.6328  0.8082 -0.0314 -0.1114  0.0562  0.0551  0.7922  0.5990  0.5989
                0.2486  0.1335  0.1332  0.0479  0.0274  0.0274 -0.0164  0.0001 -0.0164  0.0158
                0.0096  0.0096 -0.0068  0.0000 -0.0068 -0.0053 -0.0018 -0.0017 -0.0053
 7 H           -0.0606  0.7425  0.3014  0.0160  0.0452  0.0335 -0.0055  0.0011  0.0004  0.0103
                0.0019 -0.0023
 11 H           0.1431  0.6245  0.3051  0.0229  0.0426  0.0237 -0.0063  0.0012  0.0004  0.0101
                0.0018 -0.0014
 17 H           0.1087  0.6610  0.3005  0.0269  0.0243  0.0372 -0.0007  0.0007  0.0015 -0.0050
                0.0016  0.0079
 19 H           0.2495  0.5775  0.3054  0.0244  0.0272  0.0243 -0.0016  0.0011  0.0008  0.0050
                0.0013 -0.0010
 21 H           0.2159  0.5941  0.3056  0.0202  0.0332  0.0214 -0.0061  0.0014  0.0003  0.0119
                0.0017 -0.0037
 23 H           0.2273  0.5850  0.3063  0.0242  0.0195  0.0312 -0.0011  0.0006  0.0014 -0.0055
                0.0015  0.0086
 25 H           0.1530  0.6292  0.3037  0.0238  0.0324  0.0236 -0.0018  0.0012  0.0008  0.0050
                0.0014 -0.0008
 28 H           0.2024  0.6091  0.3007  0.0320  0.0206  0.0251  0.0085  0.0012  0.0016 -0.0059
                0.0006 -0.0002
 30 H           0.1866  0.6101  0.3045  0.0310  0.0240  0.0222  0.0083  0.0013  0.0014 -0.0018
                0.0006 -0.0042
 33 H           0.2096  0.5961  0.3051  0.0311  0.0212  0.0251  0.0087  0.0012  0.0016 -0.0059
                0.0006 -0.0004
 35 H           0.1695  0.6224  0.3019  0.0310  0.0233  0.0213  0.0081  0.0013  0.0014 -0.0017
                0.0006 -0.0040
 37 H           0.1593  0.6497  0.2981  0.0336  0.0228  0.0225  0.0105  0.0016  0.0017 -0.0063
                0.0004 -0.0019
 38 H           0.1079  0.6563  0.3025  0.0255  0.0318  0.0244 -0.0054  0.0019  0.0003  0.0125
                0.0019 -0.0050
 39 H           0.1107  0.6550  0.3026  0.0299  0.0257  0.0261  0.0031  0.0010  0.0014 -0.0038
                0.0011  0.0034
 43 H           0.2940  0.6638  0.2824  0.0116  0.0145  0.0208 -0.0025  0.0001  0.0006 -0.0047
                0.0008  0.0082
 44 H           0.3157  0.6491  0.2835  0.0116  0.0201  0.0153 -0.0027  0.0006  0.0002  0.0070
                0.0007 -0.0032
 45 H           0.2944  0.6606  0.2834  0.0115  0.0181  0.0168 -0.0025  0.0004  0.0003  0.0032
                0.0005  0.0006
 51 H          -0.0603  0.7422  0.3015  0.0160  0.0452  0.0335 -0.0054  0.0011  0.0004  0.0103
                0.0019 -0.0023
 60 H           0.1085  0.6611  0.3005  0.0269  0.0244  0.0372 -0.0007  0.0007  0.0015 -0.0050
                0.0016  0.0079
 62 H           0.2495  0.5775  0.3054  0.0244  0.0272  0.0243 -0.0016  0.0011  0.0008  0.0050
                0.0013 -0.0010
 64 H           0.2159  0.5941  0.3056  0.0202  0.0332  0.0214 -0.0061  0.0014  0.0003  0.0119
                0.0017 -0.0037
 66 H           0.2273  0.5850  0.3063  0.0242  0.0195  0.0312 -0.0011  0.0006  0.0014 -0.0055
                0.0015  0.0086
 68 H           0.1530  0.6292  0.3037  0.0238  0.0324  0.0236 -0.0018  0.0012  0.0008  0.0050
                0.0014 -0.0008
 71 H           0.2024  0.6091  0.3007  0.0320  0.0206  0.0250  0.0085  0.0012  0.0016 -0.0059
                0.0006 -0.0002
 73 H           0.1866  0.6101  0.3045  0.0310  0.0240  0.0222  0.0083  0.0013  0.0014 -0.0018
                0.0006 -0.0042
 76 H           0.2096  0.5961  0.3051  0.0312  0.0212  0.0251  0.0087  0.0012  0.0016 -0.0059
                0.0006 -0.0004
 78 H           0.1695  0.6224  0.3019  0.0310  0.0233  0.0213  0.0081  0.0013  0.0014 -0.0017
                0.0006 -0.0040
 80 H           0.1593  0.6497  0.2981  0.0336  0.0228  0.0225  0.0105  0.0016  0.0017 -0.0063
                0.0004 -0.0019
 81 H           0.1079  0.6563  0.3025  0.0255  0.0318  0.0244 -0.0054  0.0019  0.0003  0.0125
                0.0019 -0.0051
 82 H           0.1107  0.6550  0.3026  0.0299  0.0257  0.0261  0.0030  0.0010  0.0014 -0.0038
                0.0011  0.0034
 86 H           0.2941  0.6638  0.2824  0.0116  0.0145  0.0208 -0.0025  0.0001  0.0006 -0.0047
                0.0008  0.0082
 87 H           0.3156  0.6492  0.2835  0.0116  0.0201  0.0152 -0.0027  0.0006  0.0002  0.0071
                0.0007 -0.0033
 88 H           0.2944  0.6606  0.2834  0.0115  0.0181  0.0168 -0.0025  0.0004  0.0003  0.0032
                0.0005  0.0006
 89 H           0.2554  0.5687  0.3070  0.0181  0.0145  0.0368 -0.0055  0.0001  0.0013 -0.0068
                0.0018  0.0146
 90 H           0.2554  0.5687  0.3070  0.0181  0.0145  0.0368 -0.0055  0.0001  0.0013 -0.0068
                0.0018  0.0146
 91 H           0.1432  0.6244  0.3051  0.0229  0.0426  0.0237 -0.0063  0.0012  0.0004  0.0101
                0.0018 -0.0014
 42 B           0.0006 -0.2362  0.8626 -0.1099 -0.0459 -0.0987 -0.0926  0.5244  0.6681  0.6676
                0.0938  0.1076  0.1079  0.0164  0.0041  0.0042  0.0048  0.0069  0.0048  0.0047
                0.0014  0.0015 -0.0018  0.0001 -0.0018 -0.0008  0.0000 -0.0002 -0.0008
 85 B           0.0006 -0.2362  0.8626 -0.1099 -0.0459 -0.0987 -0.0926  0.5244  0.6681  0.6676
                0.0938  0.1076  0.1079  0.0164  0.0041  0.0042  0.0048  0.0069  0.0048  0.0047
                0.0014  0.0015 -0.0018  0.0001 -0.0018 -0.0008  0.0000 -0.0002 -0.0008

 Gross Charges per Atom (Z minus electrons)
 ==========================================
             0.6636   -0.3494   -0.1810   -0.2602   -0.2211    0.4875   -0.0839   -0.3087    0.3364    0.1739
            -0.1676    0.2181    0.3307    0.2783   -0.0338    0.2095   -0.1646    0.2000   -0.2139    0.1990
            -0.1959    0.1858   -0.1990    0.2416   -0.1714    0.0659    0.2428   -0.1955    0.2329   -0.1841
             0.1149    0.2171   -0.1939    0.1779   -0.1751    0.4003   -0.1921   -0.1546   -0.1561   -0.2763
             0.0073    0.5073   -0.2896   -0.2977   -0.2874   -0.3494   -0.1810   -0.2602   -0.2212    0.4876
            -0.0839   -0.3087    0.3364    0.1740    0.2181    0.3308    0.2783   -0.0337    0.2095   -0.1645
             0.2001   -0.2139    0.1990   -0.1959    0.1858   -0.1990    0.2416   -0.1714    0.0657    0.2428
            -0.1955    0.2329   -0.1841    0.1148    0.2171   -0.1939    0.1780   -0.1751    0.4003   -0.1921
            -0.1546   -0.1561   -0.2763    0.0073    0.5073   -0.2896   -0.2977   -0.2874   -0.2061   -0.2061
            -0.1676
 Net Total:  0.00000000


 Atom-Atom Population Matrix (off-diagonal elements not doubled)
 ===============================================================

     1 :    14.8883
     2 :     0.1570    4.6860
     3 :     0.1672   -0.0029    4.5187
     4 :    -0.0223    0.0052    0.3800    4.5870
     5 :    -0.0003    0.0062   -0.1172   -0.0857    4.5778
     6 :    -0.0479    0.4586    0.0064    0.0010    0.0012    2.3261
     7 :    -0.0545   -0.0967    0.0022    0.0003    0.0003    0.4392    0.8795
     8 :    -0.0012   -0.0513    0.0003    0.0000   -0.0001    0.5320   -0.0613    4.5326
     9 :    -0.0045   -0.0446    0.0001    0.0000   -0.0003   -0.0568   -0.0032    0.5081    2.4653
    10 :    -0.0018   -0.0535   -0.0016   -0.0003   -0.0144   -0.0241    0.0027   -0.0377    0.4668    2.7073
    11 :    -0.0041    0.0079   -0.0013   -0.0008   -0.0045   -0.0014    0.0008    0.0094   -0.0458    0.4524
             0.9598
    12 :    -0.0411    0.3958   -0.0509    0.0052   -0.0317   -0.0784   -0.0121   -0.0357   -0.0381    0.5026
            -0.0995    2.8287
    13 :    -0.0424   -0.0881    0.4008   -0.0884    0.4338   -0.0217   -0.0108   -0.0054   -0.0070   -0.0428
            -0.0297    0.4548    2.9370
    14 :    -0.0006    0.0007   -0.0820    0.5475    0.4139    0.0000   -0.0002   -0.0004   -0.0006   -0.0024
            -0.0045   -0.0133   -0.1146    2.8400
    15 :    -0.0018    0.0001    0.0083   -0.0500   -0.0415    0.0001    0.0000   -0.0001   -0.0002   -0.0008
            -0.0010   -0.0063   -0.0075    0.3861    2.9981
    16 :    -0.0003    0.0000   -0.0006   -0.0010   -0.0044    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0002   -0.0002   -0.0018   -0.0554    0.5032    2.6280
    17 :    -0.0001    0.0000   -0.0001   -0.0002   -0.0018    0.0000    0.0000    0.0000   -0.0001   -0.0002
            -0.0002   -0.0011   -0.0028   -0.0294   -0.0939    0.4384    0.9827
    18 :     0.0000    0.0000    0.0000   -0.0005    0.0009    0.0000    0.0000    0.0000    0.0000    0.0000
            -0.0001   -0.0001   -0.0003    0.0016   -0.0344    0.4909   -0.0452    2.6095
    19 :     0.0000    0.0000    0.0000    0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000   -0.0001   -0.0022    0.0097   -0.0760   -0.0557    0.4289    1.0216
    20 :     0.0000    0.0000   -0.0001    0.0007    0.0002    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000   -0.0001   -0.0010   -0.0596   -0.0362    0.0100    0.4988   -0.0706    2.6333
    21 :     0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0006   -0.0032    0.0077   -0.0016   -0.0751   -0.0471    0.4327
             0.9993
    22 :     0.0001    0.0000    0.0000    0.0017   -0.0008    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000   -0.0001    0.0000    0.0016   -0.0310   -0.0523   -0.0004   -0.0285    0.0068    0.4956
            -0.0742    2.6235
    23 :     0.0000    0.0000   -0.0001    0.0002    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000   -0.0001   -0.0026    0.0099   -0.0019    0.0004    0.0061   -0.0014   -0.0764
            -0.0477    0.4344    0.9969
    24 :    -0.0002    0.0000    0.0001   -0.0024   -0.0035    0.0000    0.0000    0.0000    0.0000    0.0000
            -0.0001   -0.0004   -0.0006   -0.0526    0.5152   -0.0347   -0.0014   -0.0491   -0.0010   -0.0334
             0.0071    0.4906   -0.0710    2.5615
    25 :    -0.0008    0.0000    0.0008    0.0038   -0.0018    0.0000    0.0000    0.0000    0.0000   -0.0001
            -0.0001   -0.0007   -0.0030   -0.0372   -0.0681    0.0004   -0.0037    0.0008    0.0007    0.0079
            -0.0012   -0.0525   -0.0478    0.4374    0.9362
    26 :     0.0017   -0.0007    0.0005   -0.0007    0.2812   -0.0004   -0.0002   -0.0004    0.0000   -0.0049
            -0.0028   -0.0038   -0.0616   -0.0552   -0.0004   -0.0049   -0.0077   -0.0011    0.0003   -0.0007
            -0.0001   -0.0003   -0.0001   -0.0016   -0.0003    3.1471
    27 :    -0.0008    0.0001   -0.0008   -0.0003   -0.0708    0.0000    0.0000    0.0000   -0.0007   -0.0002
            -0.0034   -0.0002   -0.0057   -0.0050    0.0047    0.0005   -0.0102   -0.0015    0.0000   -0.0003
             0.0000    0.0002    0.0000   -0.0002   -0.0004    0.4860    2.6163
    28 :    -0.0004    0.0000   -0.0001   -0.0006   -0.0256    0.0000    0.0000    0.0000   -0.0003   -0.0007
            -0.0037   -0.0012   -0.0076   -0.0048   -0.0020   -0.0053   -0.0025   -0.0002   -0.0002    0.0001
            -0.0001    0.0001   -0.0001   -0.0004   -0.0005   -0.0945    0.4379    0.9782
    29 :     0.0000    0.0000    0.0000    0.0000    0.0057    0.0000    0.0000    0.0000   -0.0001   -0.0009
             0.0023   -0.0004   -0.0003    0.0000   -0.0010    0.0001   -0.0001   -0.0006   -0.0001    0.0001
             0.0000    0.0001    0.0000    0.0000   -0.0001   -0.0414    0.4814   -0.0415    2.6070
    30 :     0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000    0.0000    0.0000    0.0000    0.0001
            -0.0005    0.0000   -0.0002   -0.0002    0.0001    0.0001   -0.0003   -0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0103   -0.0558   -0.0443    0.4305    0.9824
    31 :     0.0000    0.0000    0.0000    0.0000   -0.0018    0.0000    0.0000    0.0000    0.0000   -0.0011
             0.0015    0.0001   -0.0006   -0.0001    0.0000    0.0001    0.0003    0.0000   -0.0001    0.0000
             0.0000    0.0000    0.0000    0.0001    0.0000   -0.0830   -0.0221    0.0125    0.4943   -0.0948
             3.0080
    32 :     0.0001    0.0000    0.0000    0.0000    0.0053    0.0000    0.0000    0.0000   -0.0002   -0.0021
             0.0017   -0.0002    0.0001    0.0000    0.0001   -0.0007   -0.0006   -0.0001    0.0001    0.0000
             0.0000    0.0000    0.0000    0.0001    0.0000   -0.0461   -0.0437   -0.0016   -0.0257    0.0063
             0.4883    2.6162
    33 :     0.0000    0.0000    0.0000    0.0000   -0.0015    0.0000    0.0000    0.0000   -0.0001    0.0002
            -0.0010    0.0002   -0.0002   -0.0003    0.0001    0.0004   -0.0012    0.0000    0.0001    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0091   -0.0005    0.0005    0.0058   -0.0015
            -0.0898    0.4364    0.9913
    34 :    -0.0001   -0.0007   -0.0012   -0.0010   -0.0711   -0.0002    0.0000   -0.0001   -0.0013   -0.0015
            -0.0082    0.0032   -0.0053   -0.0030   -0.0008   -0.0031   -0.0010   -0.0004    0.0001    0.0000
             0.0000   -0.0001    0.0000   -0.0004    0.0000    0.5015   -0.0479    0.0057   -0.0468   -0.0014
            -0.0260    0.4829   -0.0598    2.6752
    35 :    -0.0001    0.0000   -0.0009   -0.0003   -0.0250   -0.0001    0.0000   -0.0001   -0.0007   -0.0004
            -0.0090   -0.0018   -0.0068   -0.0044   -0.0001   -0.0007   -0.0050   -0.0004    0.0000   -0.0001
             0.0000    0.0000    0.0000   -0.0001    0.0000   -0.0885    0.0060   -0.0006   -0.0016    0.0004
             0.0123   -0.0417   -0.0416    0.4359    0.9512
    36 :     0.0000    0.0000    0.0000    0.0000    0.0002    0.0000    0.0000    0.0000    0.0000    0.0001
            -0.0004    0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000   -0.0008   -0.0625   -0.0247
             0.3533   -0.0597   -0.0338    0.0030   -0.0005    2.1925
    37 :     0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0001
            -0.0004    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0008   -0.0015    0.0001    0.0012   -0.0005
            -0.0581   -0.0243   -0.0129   -0.0012   -0.0002    0.3984    0.9614
    38 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
            -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0002    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0003   -0.0017   -0.0001   -0.0180   -0.0104
            -0.0550   -0.0046   -0.0030   -0.0013    0.0001    0.4187   -0.0346    0.8999
    39 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0002
            -0.0004    0.0000   -0.0001    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0002   -0.0022    0.0000   -0.0203   -0.0101
            -0.0529   -0.0030   -0.0031   -0.0010    0.0001    0.4174   -0.0345   -0.0348    0.9010
    40 :     0.2289   -0.0134   -0.0137   -0.0013    0.0000   -0.0008    0.0014   -0.0003   -0.0001    0.0005
             0.0002    0.0015    0.0007    0.0003    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0001    0.0000   -0.0001   -0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    4.4300
    41 :    -0.0913   -0.0050   -0.0052   -0.0004    0.0000    0.0035    0.0033    0.0002   -0.0001    0.0001
             0.0001    0.0015    0.0005    0.0005    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0001   -0.0001   -0.0001    0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.7395
             2.9346
    42 :    -0.0099   -0.0007   -0.0007   -0.0004    0.0002    0.0007    0.0013    0.0000    0.0002    0.0001
             0.0000   -0.0002   -0.0003    0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000   -0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0447
             0.4193    1.1486
    43 :    -0.0006    0.0005    0.0002    0.0000    0.0000    0.0001    0.0002    0.0000    0.0001   -0.0001
             0.0000   -0.0004   -0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0069
            -0.0016    0.3272    1.0636
    44 :    -0.0008   -0.0002   -0.0003    0.0000    0.0000    0.0001    0.0002    0.0000    0.0000    0.0000
             0.0000    0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0071
            -0.0018    0.3229   -0.0440    1.0788
    45 :    -0.0007   -0.0002    0.0002   -0.0002    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0068
            -0.0026    0.3287   -0.0485   -0.0503    1.0673
    46 :     0.1570   -0.0128    0.0145   -0.0004    0.0002    0.0011    0.0008   -0.0001    0.0000    0.0001
             0.0001    0.0012    0.0058   -0.0001   -0.0002    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0001   -0.0003    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0147
            -0.0049   -0.0005   -0.0003    0.0002    0.0002    4.6860
    47 :     0.1672    0.0145   -0.0126    0.0005    0.0000   -0.0096   -0.0060    0.0003   -0.0002    0.0006
             0.0001    0.0055    0.0022   -0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0143
            -0.0053   -0.0007   -0.0001    0.0004   -0.0002   -0.0029    4.5187
    48 :    -0.0223   -0.0004    0.0005    0.0001    0.0000   -0.0079   -0.0057    0.0002    0.0006   -0.0006
            -0.0001   -0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0011
            -0.0004   -0.0005    0.0000   -0.0001    0.0000    0.0052    0.3800    4.5871
    49 :    -0.0003    0.0002    0.0000    0.0000    0.0000    0.0000   -0.0018    0.0000    0.0000    0.0000
             0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0002    0.0002    0.0000    0.0002    0.0000    0.0062   -0.1171   -0.0857    4.5779
    50 :    -0.0479    0.0011   -0.0096   -0.0079    0.0000    0.0010    0.0011    0.0000    0.0000    0.0000
             0.0000   -0.0012   -0.0032   -0.0004   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0001    0.0000    0.0001    0.0010    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0008
             0.0029    0.0007    0.0001    0.0001   -0.0001    0.4586    0.0064    0.0010    0.0012    2.3261
    51 :    -0.0545    0.0008   -0.0060   -0.0057   -0.0018    0.0011    0.0008    0.0001    0.0001    0.0000
             0.0000   -0.0003   -0.0020    0.0021    0.0025    0.0001    0.0000    0.0001    0.0000    0.0000
             0.0000   -0.0003   -0.0001   -0.0011    0.0017    0.0000    0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0008
             0.0027    0.0010    0.0000    0.0001    0.0001   -0.0968    0.0022    0.0003    0.0003    0.4392
             0.8796
    52 :    -0.0012   -0.0001    0.0003    0.0002    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000
             0.0000    0.0001    0.0003   -0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0002   -0.0006    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0003
             0.0002    0.0001    0.0000    0.0000    0.0000   -0.0513    0.0003    0.0000   -0.0001    0.5321
            -0.0613    4.5326
    53 :    -0.0045    0.0000   -0.0002    0.0006    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001
            -0.0001    0.0002    0.0000    0.0001    0.0001   -0.0446    0.0001    0.0000   -0.0003   -0.0568
            -0.0032    0.5081    2.4654
    54 :    -0.0018    0.0001    0.0006   -0.0006    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0007
             0.0003    0.0001    0.0000    0.0001    0.0000   -0.0535   -0.0016   -0.0003   -0.0144   -0.0241
             0.0027   -0.0377    0.4668    2.7074
    55 :    -0.0411    0.0012    0.0055   -0.0001    0.0001   -0.0012   -0.0003    0.0001    0.0000    0.0001
             0.0000    0.0007    0.0008    0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0023
             0.0021   -0.0003    0.0002   -0.0004    0.0000    0.3958   -0.0509    0.0052   -0.0317   -0.0784
            -0.0121   -0.0357   -0.0381    0.5025    2.8287
    56 :    -0.0424    0.0058    0.0022   -0.0004    0.0000   -0.0032   -0.0020    0.0003    0.0001    0.0001
             0.0000    0.0008   -0.0005    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0008
             0.0002   -0.0006    0.0001   -0.0004    0.0001   -0.0881    0.4008   -0.0884    0.4337   -0.0217
            -0.0108   -0.0054   -0.0070   -0.0428    0.4548    2.9370
    57 :    -0.0005   -0.0001   -0.0002    0.0000    0.0000   -0.0004    0.0021   -0.0002    0.0000    0.0000
             0.0000    0.0002    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0003    0.0002    0.0000    0.0000    0.0000    0.0007   -0.0820    0.5474    0.4139    0.0000
            -0.0002   -0.0004   -0.0006   -0.0024   -0.0133   -0.1146    2.8400
    58 :    -0.0018   -0.0002    0.0000    0.0000    0.0000   -0.0001    0.0025    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0083   -0.0500   -0.0415    0.0001
             0.0000   -0.0001   -0.0002   -0.0008   -0.0063   -0.0075    0.3862    2.9979
    59 :    -0.0003    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0006   -0.0010   -0.0045    0.0000
             0.0000    0.0000    0.0000    0.0000   -0.0002   -0.0018   -0.0554    0.5032    2.6281
    60 :    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0002   -0.0018    0.0000
             0.0000    0.0000   -0.0001   -0.0002   -0.0011   -0.0028   -0.0294   -0.0939    0.4384    0.9827
    61 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0005    0.0009    0.0000
             0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0003    0.0016   -0.0344    0.4909   -0.0452
             2.6095
    62 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0001    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0022    0.0097   -0.0760   -0.0557
             0.4289    1.0216
    63 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0007    0.0002    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0010   -0.0596   -0.0362    0.0100
             0.4988   -0.0706    2.6333
    64 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0006   -0.0032    0.0077   -0.0016
            -0.0751   -0.0471    0.4327    0.9993
    65 :     0.0001    0.0000    0.0000    0.0000    0.0000    0.0001   -0.0003    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0017   -0.0008    0.0000
             0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0016   -0.0310   -0.0523   -0.0004
            -0.0285    0.0068    0.4956   -0.0742    2.6235
    66 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0002    0.0001    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0026    0.0099   -0.0019    0.0004
             0.0061   -0.0014   -0.0764   -0.0477    0.4344    0.9969
    67 :    -0.0002    0.0001    0.0000    0.0000    0.0000    0.0001   -0.0011    0.0002    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001   -0.0024   -0.0035    0.0000
             0.0000    0.0000    0.0000    0.0000   -0.0004   -0.0006   -0.0526    0.5151   -0.0347   -0.0014
            -0.0491   -0.0010   -0.0334    0.0071    0.4906   -0.0710    2.5616
    68 :    -0.0008   -0.0003    0.0000    0.0000    0.0000    0.0010    0.0017   -0.0006    0.0000   -0.0001
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0008    0.0038   -0.0018    0.0000
             0.0000    0.0000    0.0000   -0.0001   -0.0007   -0.0030   -0.0372   -0.0681    0.0004   -0.0037
             0.0008    0.0007    0.0079   -0.0012   -0.0525   -0.0478    0.4374    0.9362
    69 :     0.0017    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0002
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0007    0.0005   -0.0007    0.2812   -0.0004
            -0.0002   -0.0004    0.0000   -0.0049   -0.0038   -0.0617   -0.0552   -0.0004   -0.0050   -0.0078
            -0.0011    0.0003   -0.0007   -0.0001   -0.0003   -0.0001   -0.0016   -0.0003    3.1473
    70 :    -0.0008    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0001    0.0000    0.0000    0.0000    0.0000    0.0001   -0.0008   -0.0003   -0.0708    0.0000
             0.0000    0.0000   -0.0007   -0.0002   -0.0002   -0.0057   -0.0050    0.0047    0.0005   -0.0102
            -0.0015    0.0000   -0.0003    0.0000    0.0002    0.0000   -0.0002   -0.0004    0.4860    2.6164
    71 :    -0.0004    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0006   -0.0256    0.0000
             0.0000    0.0000   -0.0003   -0.0007   -0.0012   -0.0076   -0.0048   -0.0020   -0.0053   -0.0025
            -0.0002   -0.0002    0.0001   -0.0001    0.0001   -0.0001   -0.0004   -0.0005   -0.0945    0.4379
             0.9782
    72 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0057    0.0000
             0.0000    0.0000   -0.0001   -0.0010   -0.0004   -0.0003    0.0000   -0.0010    0.0001   -0.0001
            -0.0006   -0.0001    0.0001    0.0000    0.0001    0.0000    0.0000   -0.0001   -0.0414    0.4814
            -0.0415    2.6070
    73 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000
             0.0000    0.0000    0.0000    0.0001    0.0000   -0.0002   -0.0002    0.0001    0.0001   -0.0003
            -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0103   -0.0558
            -0.0443    0.4305    0.9823
    74 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0018    0.0000
             0.0000    0.0000    0.0000   -0.0011    0.0001   -0.0006   -0.0001    0.0000    0.0001    0.0003
             0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000   -0.0830   -0.0221
             0.0125    0.4943   -0.0948    3.0081
    75 :     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0053    0.0000
             0.0000    0.0000   -0.0002   -0.0021   -0.0002    0.0001    0.0000    0.0001   -0.0007   -0.0006
            -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000   -0.0460   -0.0437
            -0.0016   -0.0257    0.0063    0.4883    2.6161
    76 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0015    0.0000
             0.0000    0.0000   -0.0001    0.0002    0.0002   -0.0002   -0.0003    0.0001    0.0004   -0.0012
             0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0091   -0.0005
             0.0005    0.0058   -0.0015   -0.0898    0.4364    0.9913
    77 :    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001
            -0.0001   -0.0001    0.0000   -0.0001    0.0000   -0.0007   -0.0012   -0.0010   -0.0711   -0.0002
             0.0000   -0.0001   -0.0013   -0.0015    0.0032   -0.0053   -0.0029   -0.0008   -0.0031   -0.0011
            -0.0004    0.0001    0.0000    0.0000   -0.0001    0.0000   -0.0004    0.0000    0.5014   -0.0480
             0.0057   -0.0468   -0.0014   -0.0260    0.4829   -0.0598    2.6751
    78 :    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001
             0.0002    0.0000   -0.0001    0.0001    0.0000    0.0000   -0.0009   -0.0003   -0.0250   -0.0001
             0.0000   -0.0001   -0.0007   -0.0004   -0.0018   -0.0068   -0.0044   -0.0001   -0.0007   -0.0050
            -0.0004    0.0000   -0.0001    0.0000    0.0000    0.0000   -0.0001    0.0000   -0.0885    0.0060
            -0.0006   -0.0016    0.0004    0.0123   -0.0417   -0.0416    0.4359    0.9512
    79 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0002    0.0000
             0.0000    0.0000    0.0000    0.0001    0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000
            -0.0008   -0.0625   -0.0247    0.3533   -0.0597   -0.0338    0.0030   -0.0005    2.1924
    80 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000
             0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0008   -0.0015
             0.0001    0.0012   -0.0005   -0.0581   -0.0243   -0.0129   -0.0012   -0.0002    0.3984    0.9614
    81 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0002
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0003   -0.0017
            -0.0001   -0.0180   -0.0104   -0.0550   -0.0046   -0.0030   -0.0013    0.0001    0.4187   -0.0346
             0.8999
    82 :     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0002    0.0000   -0.0001    0.0000    0.0000    0.0000   -0.0001
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0002   -0.0022
             0.0000   -0.0203   -0.0101   -0.0529   -0.0030   -0.0031   -0.0010    0.0001    0.4174   -0.0345
            -0.0348    0.9011
    83 :     0.2289   -0.0147   -0.0143   -0.0011    0.0000   -0.0008    0.0008   -0.0003   -0.0001    0.0007
             0.0004    0.0023    0.0008    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0002    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000   -0.0041
            -0.0010   -0.0002    0.0000    0.0000    0.0000   -0.0133   -0.0136   -0.0013    0.0000   -0.0008
             0.0014   -0.0003   -0.0001    0.0005    0.0015    0.0007    0.0003    0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000   -0.0001
            -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    4.4300
    84 :    -0.0913   -0.0049   -0.0053   -0.0004    0.0002    0.0029    0.0027    0.0002   -0.0001    0.0003
             0.0002    0.0021    0.0002    0.0003    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0001    0.0002    0.0000    0.0000    0.0000    0.0000   -0.0010
            -0.0004    0.0001    0.0000    0.0000    0.0000   -0.0050   -0.0052   -0.0004    0.0000    0.0035
             0.0033    0.0002   -0.0001    0.0001    0.0015    0.0005    0.0005    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001   -0.0001   -0.0001
             0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.7395    2.9346
    85 :    -0.0099   -0.0005   -0.0007   -0.0005    0.0002    0.0007    0.0010    0.0001    0.0002    0.0001
             0.0001   -0.0003   -0.0006    0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0002
             0.0001    0.0000    0.0000    0.0000    0.0000   -0.0007   -0.0007   -0.0004    0.0002    0.0007
             0.0013    0.0000    0.0002    0.0001   -0.0002   -0.0003    0.0002    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000
            -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000   -0.0447    0.4193    1.1486
    86 :    -0.0006   -0.0003   -0.0001    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0002    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0005    0.0002    0.0000    0.0000    0.0001
             0.0002    0.0000    0.0001   -0.0001   -0.0004   -0.0002    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000   -0.0069   -0.0016    0.3272    1.0637
    87 :    -0.0008    0.0002    0.0004   -0.0001    0.0002    0.0001    0.0001    0.0000    0.0001    0.0001
             0.0000   -0.0004   -0.0004    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0002   -0.0003    0.0000    0.0000    0.0001
             0.0002    0.0000    0.0000    0.0000    0.0001    0.0001    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
            -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000   -0.0071   -0.0018    0.3229   -0.0440    1.0787
    88 :    -0.0007    0.0002   -0.0002    0.0000    0.0000   -0.0001    0.0001    0.0000    0.0001    0.0000
             0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000   -0.0002    0.0002   -0.0002    0.0000    0.0001
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000   -0.0068   -0.0026    0.3287   -0.0485   -0.0503    1.0673
    89 :    -0.0021   -0.0007    0.0001    0.0000    0.0000   -0.0095   -0.0051   -0.0805    0.4271   -0.1170
            -0.0467   -0.0052   -0.0059   -0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0006   -0.0002   -0.0001   -0.0001    0.0000
            -0.0001   -0.0001    0.0000   -0.0002   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0001    0.0001    0.0000    0.0000    0.0000    1.0516
    90 :    -0.0021    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0001    0.0001    0.0000    0.0000    0.0000   -0.0007    0.0001    0.0000    0.0000   -0.0095
            -0.0051   -0.0805    0.4271   -0.1170   -0.0052   -0.0059   -0.0002    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0006   -0.0002
            -0.0001   -0.0001    0.0000   -0.0001   -0.0001    0.0000   -0.0002   -0.0001    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    1.0516
    91 :    -0.0041    0.0001    0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0004
             0.0002    0.0001    0.0000    0.0000    0.0000    0.0079   -0.0013   -0.0008   -0.0045   -0.0014
             0.0008    0.0094   -0.0458    0.4525   -0.0995   -0.0297   -0.0045   -0.0010    0.0002   -0.0002
             0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0001   -0.0028   -0.0034
            -0.0037    0.0024   -0.0005    0.0015    0.0017   -0.0010   -0.0082   -0.0090   -0.0004   -0.0004
            -0.0001   -0.0004    0.0002    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0467
             0.9598


 Frag-Frag Population Matrix (off-diagonal elements not doubled)
 ===============================================================

     1 :    14.8883
     2 :     0.4481  262.2156



 =================================================
 H I R S H F E L D   C H A R G E   A N A L Y S I S
 =================================================
  
 For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments)
 (nuclear charges are included, electrons are counted negative)

 The fragments and their ordering are defined in the early G E O M E T R Y output section.
 If you use single-atom fragments, this usually implies that all atoms of the same
 chemical type are grouped together. This may not be the order in which you listed them
 in the input file!

    1  f1                        1.5755
    2  f2                       -1.5755

 Sum of these charges (accuracy NumInt/Tails) =           0.00001007



 =============================
 V O R O N O I   C H A R G E S
 =============================
  
 For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell,
 i.e. the region of space that is closer to that atom than to any other atom.
 (cf. Wigner-Seitz cells in crystals)

 Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated
 separately to give the numbers of electrons (negative charge) in these regions.
 The net total charge in the cell (including the nuclear charge) is also given.

 Values are provided for
    a) the Initial (sum-of-fragments) density
    b) the Orthogonalized-Fragments density
    c) the SCF density
    d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell


  Atom                Initial                    OrthFrag                   SCF
             Sphere RestCell NetTotal   Sphere RestCell NetTotal   Sphere RestCell NetTotal      VDD
 -----       ------------------------   ------------------------   ------------------------    -----
    1 Fe    -19.479   -4.760    1.761  -19.571   -4.634    1.795  -19.522   -5.227    1.251   -0.510
    2 N      -2.764   -4.362   -0.126   -2.768   -4.360   -0.127   -2.772   -4.511   -0.283   -0.158
    3 N      -2.757   -4.287   -0.043   -2.760   -4.283   -0.043   -2.767   -4.456   -0.223   -0.180
    4 N      -2.760   -4.339   -0.099   -2.760   -4.341   -0.101   -2.762   -4.340   -0.102   -0.002
    5 N      -2.785   -4.344   -0.129   -2.785   -4.344   -0.130   -2.784   -4.325   -0.109    0.020
    6 C      -2.175   -3.123    0.702   -2.175   -3.125    0.700   -2.175   -3.115    0.710    0.008
    7 H      -0.114   -1.424   -0.538   -0.114   -1.423   -0.537   -0.113   -1.414   -0.527    0.011
    8 N      -2.772   -4.547   -0.319   -2.772   -4.548   -0.319   -2.770   -4.495   -0.265    0.054
    9 C      -2.176   -3.241    0.582   -2.176   -3.241    0.582   -2.176   -3.215    0.608    0.026
   10 C      -2.181   -3.353    0.466   -2.181   -3.353    0.466   -2.181   -3.330    0.490    0.023
   11 H      -0.115   -1.473   -0.588   -0.115   -1.474   -0.589   -0.113   -1.435   -0.549    0.040
   12 C      -2.176   -3.680    0.144   -2.176   -3.681    0.143   -2.177   -3.682    0.141   -0.003
   13 C      -2.179   -3.640    0.180   -2.180   -3.641    0.180   -2.180   -3.642    0.178   -0.002
   14 C      -2.177   -3.652    0.171   -2.177   -3.653    0.170   -2.175   -3.615    0.209    0.038
   15 C      -2.178   -3.787    0.035   -2.178   -3.787    0.035   -2.178   -3.799    0.022   -0.013
   16 C      -2.179   -3.342    0.479   -2.179   -3.342    0.479   -2.179   -3.332    0.490    0.011
   17 H      -0.115   -1.452   -0.567   -0.115   -1.452   -0.567   -0.115   -1.443   -0.558    0.009
   18 C      -2.179   -3.343    0.479   -2.179   -3.343    0.479   -2.179   -3.329    0.493    0.014
   19 H      -0.115   -1.391   -0.506   -0.115   -1.391   -0.506   -0.115   -1.365   -0.480    0.027
   20 C      -2.179   -3.350    0.472   -2.179   -3.350    0.472   -2.178   -3.323    0.498    0.027
   21 H      -0.115   -1.396   -0.512   -0.115   -1.396   -0.512   -0.115   -1.362   -0.476    0.035
   22 C      -2.179   -3.339    0.483   -2.179   -3.339    0.483   -2.179   -3.326    0.495    0.013
   23 H      -0.115   -1.381   -0.496   -0.115   -1.381   -0.496   -0.114   -1.359   -0.473    0.023
   24 C      -2.179   -3.332    0.489   -2.179   -3.332    0.489   -2.178   -3.328    0.494    0.005
   25 H      -0.113   -1.375   -0.488   -0.113   -1.375   -0.488   -0.114   -1.374   -0.488    0.000
   26 C      -2.176   -3.651    0.172   -2.176   -3.652    0.172   -2.177   -3.667    0.156   -0.017
   27 C      -2.179   -3.315    0.506   -2.179   -3.315    0.506   -2.179   -3.314    0.507    0.001
   28 H      -0.114   -1.376   -0.490   -0.114   -1.376   -0.490   -0.114   -1.373   -0.487    0.003
   29 C      -2.179   -3.348    0.473   -2.179   -3.348    0.473   -2.179   -3.338    0.484    0.011
   30 H      -0.115   -1.382   -0.497   -0.115   -1.382   -0.497   -0.114   -1.360   -0.474    0.023
   31 C      -2.177   -3.772    0.052   -2.177   -3.772    0.051   -2.176   -3.751    0.073    0.022
   32 C      -2.179   -3.338    0.483   -2.179   -3.338    0.483   -2.179   -3.330    0.492    0.008
   33 H      -0.115   -1.385   -0.500   -0.115   -1.385   -0.500   -0.114   -1.365   -0.480    0.021
   34 C      -2.180   -3.287    0.534   -2.180   -3.287    0.534   -2.179   -3.289    0.532   -0.002
   35 H      -0.113   -1.359   -0.472   -0.113   -1.359   -0.472   -0.113   -1.359   -0.473   -0.001
   36 C      -2.178   -2.439    1.383   -2.178   -2.439    1.383   -2.179   -2.440    1.381   -0.002
   37 H      -0.115   -1.358   -0.473   -0.115   -1.358   -0.473   -0.114   -1.345   -0.459    0.014
   38 H      -0.114   -1.359   -0.474   -0.114   -1.359   -0.474   -0.113   -1.341   -0.454    0.019
   39 H      -0.114   -1.351   -0.465   -0.114   -1.351   -0.465   -0.113   -1.336   -0.449    0.016
   40 N      -2.765   -4.517   -0.282   -2.770   -4.513   -0.282   -2.782   -4.684   -0.466   -0.184
   41 C      -2.182   -3.819   -0.001   -2.182   -3.826   -0.009   -2.176   -3.722    0.102    0.103
   42 B      -2.003   -1.776    1.221   -2.003   -1.776    1.221   -2.003   -1.779    1.218   -0.003
   43 H      -0.108   -1.494   -0.602   -0.108   -1.494   -0.602   -0.107   -1.446   -0.553    0.049
   44 H      -0.108   -1.501   -0.609   -0.108   -1.501   -0.609   -0.107   -1.453   -0.560    0.049
   45 H      -0.108   -1.501   -0.609   -0.108   -1.501   -0.609   -0.107   -1.452   -0.559    0.050
   46 N      -2.764   -4.361   -0.125   -2.768   -4.359   -0.127   -2.772   -4.511   -0.283   -0.158
   47 N      -2.757   -4.286   -0.043   -2.760   -4.282   -0.042   -2.767   -4.455   -0.222   -0.180
   48 N      -2.760   -4.337   -0.097   -2.760   -4.339   -0.099   -2.762   -4.338   -0.100   -0.002
   49 N      -2.785   -4.343   -0.128   -2.785   -4.343   -0.129   -2.784   -4.324   -0.108    0.020
   50 C      -2.175   -3.123    0.702   -2.175   -3.125    0.700   -2.175   -3.115    0.710    0.008
   51 H      -0.114   -1.424   -0.538   -0.114   -1.423   -0.537   -0.113   -1.414   -0.527    0.011
   52 N      -2.772   -4.548   -0.319   -2.772   -4.548   -0.320   -2.770   -4.496   -0.266    0.054
   53 C      -2.176   -3.241    0.583   -2.176   -3.241    0.583   -2.176   -3.215    0.609    0.026
   54 C      -2.181   -3.352    0.466   -2.181   -3.353    0.466   -2.181   -3.330    0.490    0.023
   55 C      -2.176   -3.681    0.143   -2.176   -3.681    0.142   -2.177   -3.682    0.141   -0.002
   56 C      -2.179   -3.641    0.180   -2.180   -3.641    0.179   -2.180   -3.643    0.177   -0.002
   57 C      -2.177   -3.654    0.170   -2.177   -3.654    0.169   -2.175   -3.617    0.208    0.038
   58 C      -2.178   -3.787    0.035   -2.178   -3.787    0.035   -2.178   -3.799    0.022   -0.013
   59 C      -2.179   -3.342    0.479   -2.179   -3.342    0.479   -2.179   -3.332    0.490    0.011
   60 H      -0.115   -1.452   -0.567   -0.115   -1.452   -0.567   -0.115   -1.444   -0.558    0.009
   61 C      -2.179   -3.343    0.478   -2.179   -3.343    0.478   -2.179   -3.329    0.492    0.014
   62 H      -0.115   -1.390   -0.506   -0.115   -1.390   -0.506   -0.115   -1.364   -0.479    0.027
   63 C      -2.179   -3.350    0.472   -2.179   -3.350    0.472   -2.178   -3.323    0.498    0.027
   64 H      -0.115   -1.396   -0.512   -0.115   -1.396   -0.512   -0.115   -1.362   -0.476    0.035
   65 C      -2.179   -3.339    0.483   -2.179   -3.339    0.483   -2.179   -3.326    0.495    0.013
   66 H      -0.115   -1.381   -0.496   -0.115   -1.381   -0.496   -0.114   -1.359   -0.473    0.023
   67 C      -2.179   -3.332    0.489   -2.179   -3.332    0.489   -2.178   -3.327    0.494    0.005
   68 H      -0.113   -1.375   -0.488   -0.113   -1.375   -0.488   -0.114   -1.374   -0.488    0.000
   69 C      -2.176   -3.652    0.172   -2.176   -3.652    0.171   -2.177   -3.668    0.155   -0.017
   70 C      -2.179   -3.314    0.507   -2.179   -3.314    0.507   -2.179   -3.313    0.508    0.001
   71 H      -0.114   -1.377   -0.490   -0.114   -1.377   -0.490   -0.114   -1.374   -0.487    0.003
   72 C      -2.179   -3.349    0.472   -2.179   -3.349    0.472   -2.179   -3.338    0.483    0.011
   73 H      -0.115   -1.381   -0.496   -0.115   -1.381   -0.496   -0.114   -1.359   -0.474    0.023
   74 C      -2.177   -3.772    0.052   -2.177   -3.772    0.052   -2.176   -3.751    0.073    0.022
   75 C      -2.179   -3.337    0.484   -2.179   -3.337    0.484   -2.179   -3.329    0.492    0.008
   76 H      -0.115   -1.386   -0.501   -0.115   -1.386   -0.501   -0.114   -1.366   -0.480    0.021
   77 C      -2.180   -3.286    0.534   -2.180   -3.286    0.534   -2.179   -3.288    0.533   -0.002
   78 H      -0.113   -1.359   -0.472   -0.113   -1.359   -0.472   -0.113   -1.360   -0.473   -0.001
   79 C      -2.178   -2.438    1.384   -2.178   -2.438    1.384   -2.179   -2.440    1.382   -0.002
   80 H      -0.115   -1.359   -0.474   -0.115   -1.359   -0.474   -0.114   -1.346   -0.460    0.014
   81 H      -0.114   -1.360   -0.474   -0.114   -1.360   -0.474   -0.113   -1.341   -0.455    0.019
   82 H      -0.114   -1.351   -0.465   -0.114   -1.351   -0.465   -0.113   -1.336   -0.449    0.016
   83 N      -2.765   -4.518   -0.282   -2.770   -4.513   -0.283   -2.782   -4.685   -0.466   -0.184
   84 C      -2.182   -3.819   -0.001   -2.182   -3.826   -0.008   -2.176   -3.722    0.102    0.103
   85 B      -2.003   -1.775    1.222   -2.003   -1.775    1.222   -2.003   -1.777    1.220   -0.003
   86 H      -0.108   -1.496   -0.604   -0.108   -1.496   -0.604   -0.107   -1.448   -0.555    0.049
   87 H      -0.108   -1.500   -0.609   -0.108   -1.501   -0.609   -0.107   -1.453   -0.559    0.049
   88 H      -0.108   -1.500   -0.608   -0.108   -1.500   -0.609   -0.107   -1.452   -0.559    0.050
   89 H      -0.117   -1.384   -0.501   -0.117   -1.384   -0.501   -0.115   -1.339   -0.454    0.047
   90 H      -0.117   -1.384   -0.501   -0.117   -1.384   -0.501   -0.115   -1.338   -0.453    0.047
   91 H      -0.115   -1.473   -0.588   -0.115   -1.474   -0.589   -0.113   -1.435   -0.549    0.040
 ---------------------------------------------------------------------------------------------------
 Total NetCharge:               0.000                      0.000                      0.000    0.000
 (accuracy NumInt/Tails)

 Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very
 well. This is caused by the fact that chemically different atoms are not treated in accordance with
 their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.)
 However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication
 of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency.

 Warning: the absolute accuracy of the VDD charges obtained using the Fuzzy Cells (Becke) integration
 scheme is much poorer than the one obtained with an 'equivalent' Voronoi integration grid. 



 =================================================================
 M U L T I P O L E   D E R I V E D   C H A R G E   A N A L Y S I S
 =================================================================

 This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X,
 and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms.
 This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local.

 Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge.
 This is generally useful and necessary only for small symmetrical molecules, when there are not
 enough degrees of freedom to reconstruct the multipoles.

 Since the atomic multipoles are reconstructed up to level X,
 the molecular multipoles are represented also up to level X.
 The recommended level is to reconstruct up to quadrupole : -> MDC-q charges.

 See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88.

 ------------------------------------------------------------- 
 Atomic electronic multipole moments from SCF equations (a.u.)
 ------------------------------------------------------------- 

   atom        charge        dip-x     dip-y     dip-z      quad-xx   quad-xy   quad-xz   quad-yy   quad-yz   quad-zz
 --------------------------------------------------------------------------------------------------------------------
    1 Fe     1.243491     0.000036 -0.000009  0.000017     0.057510 -0.002516  0.001457 -0.026371 -0.154526 -0.031139
    2 N     -0.247563     0.000587  0.036786 -0.414976    -0.595431 -0.033975 -0.004797  0.697625  0.089721 -0.102194
    3 N     -0.202632    -0.009809  0.435128 -0.128989    -0.565689  0.003982  0.031164  0.065421  0.131536  0.500267
    4 N     -0.158912    -0.017303 -0.047708 -0.430869    -0.628100  0.026554  0.028114  0.621828 -0.073133  0.006272
    5 N     -0.077262     0.010788 -0.035527  0.033997    -0.826831  0.002393  0.042651  0.353584 -0.107613  0.473247
    6 C      0.247847     0.001266 -0.022613  0.018872    -0.527073 -0.018902 -0.003711  0.272060 -0.013337  0.255013
    7 H     -0.034754     0.001593 -0.006792 -0.007463    -0.119193 -0.004107  0.001429  0.117563 -0.046815  0.001630
    8 N     -0.230507    -0.015894  0.437216  0.290487    -0.469275 -0.005974  0.011149 -0.072586 -0.445107  0.541860
    9 C      0.177164     0.003843 -0.048960 -0.052978    -0.698066 -0.024904 -0.007752  0.307016  0.008808  0.391050
   10 C      0.064741     0.000327  0.023446 -0.011406    -0.899597 -0.035917 -0.008966  0.462213 -0.028424  0.437385
   11 H     -0.058606     0.002779 -0.002815 -0.019895    -0.165711 -0.006608 -0.004250  0.139005 -0.065502  0.026707
   12 C      0.102862     0.006170 -0.046109  0.051603    -0.752747 -0.023053 -0.000865  0.313527  0.036850  0.439220
   13 C      0.125656     0.007851  0.050113  0.048376    -0.731012 -0.018138  0.021147  0.423122  0.077861  0.307890
   14 C      0.149774     0.000437 -0.057612 -0.032473    -0.664816 -0.003912  0.074475  0.396376  0.052008  0.268440
   15 C      0.011676    -0.005610 -0.032127  0.008441    -0.548938 -0.120885  0.371099  0.466943  0.071080  0.081995
   16 C      0.062174    -0.031641 -0.007741 -0.031376    -0.489381 -0.127261  0.415262  0.404804  0.084680  0.084577
   17 H     -0.069590    -0.011160  0.010436 -0.000360    -0.051553 -0.003202  0.105979 -0.026885  0.029367  0.078439
   18 C      0.067810    -0.030166  0.036143 -0.022931    -0.514831 -0.138015  0.420645  0.440932  0.070690  0.073899
   19 H     -0.053770    -0.012912  0.019173 -0.011669    -0.085001 -0.073301  0.084552  0.101855 -0.055918 -0.016854
   20 C      0.074088    -0.001232  0.047792  0.021105    -0.523213 -0.120044  0.404290  0.453836  0.088753  0.069377
   21 H     -0.052387     0.000667  0.024839  0.010466    -0.142501 -0.006348  0.045622  0.190571  0.066425 -0.048070
   22 C      0.072160     0.025079  0.007078  0.047635    -0.515621 -0.121495  0.418515  0.414921  0.080247  0.100700
   23 H     -0.049568     0.013763  0.004056  0.025083    -0.077752  0.003762  0.117093 -0.033747  0.037018  0.111500
   24 C      0.077465     0.014039 -0.046674  0.028665    -0.505601 -0.123347  0.394955  0.437831  0.066412  0.067770
   25 H     -0.043563     0.013277 -0.017756  0.020387    -0.071103 -0.068332  0.081675  0.076385 -0.060101 -0.005282
   26 C      0.079214    -0.008537 -0.043408  0.076186     0.217832  0.131027  0.089061 -0.308625 -0.300355  0.090793
   27 C      0.072457     0.037730 -0.005631  0.033187     0.382211  0.166657  0.122203 -0.433837 -0.374036  0.051627
   28 H     -0.039063     0.032535 -0.001492  0.011398     0.150255  0.003156  0.088240 -0.126945 -0.045200 -0.023310
   29 C      0.065982     0.050716  0.027254 -0.016235     0.366540  0.186677  0.111622 -0.434234 -0.405041  0.067694
   30 H     -0.049197     0.023716  0.012177 -0.007368     0.136744  0.082613 -0.029816 -0.078556 -0.061321 -0.058188
   31 C      0.033565     0.002961  0.014741 -0.017905     0.311638  0.161723  0.100759 -0.377160 -0.357738  0.065522
   32 C      0.063661    -0.049626  0.001564 -0.024063     0.360505  0.172124  0.128655 -0.435460 -0.397352  0.074955
   33 H     -0.050912    -0.023079  0.002254 -0.013747     0.139965  0.008005  0.086566 -0.130096 -0.050376 -0.009869
   34 C      0.075458    -0.034271 -0.027696  0.025572     0.322223  0.150720  0.083968 -0.370102 -0.317397  0.047878
   35 H     -0.038200    -0.030991 -0.010220  0.007350     0.138079  0.078838 -0.035772 -0.076767 -0.050850 -0.061312
   36 C      0.214783     0.006749  0.040072 -0.055821     0.039329  0.012733  0.015011 -0.040510 -0.027851  0.001181
   37 H     -0.058466    -0.010149  0.000052 -0.004838     0.144810  0.011023  0.072492 -0.106419 -0.014433 -0.038391
   38 H     -0.054598     0.004185  0.012391 -0.001665    -0.088887  0.045276  0.016598  0.175236  0.037445 -0.086348
   39 H     -0.054612     0.008651 -0.000277 -0.010190     0.034850 -0.052005 -0.086493 -0.073208  0.044172  0.038358
   40 N     -0.414716     0.396068 -0.004973  0.001454     0.740255 -0.005065  0.000809 -0.364928 -0.018786 -0.375328
   41 C      0.045400    -0.056842  0.001027 -0.002330     0.884774 -0.010036  0.003419 -0.440945 -0.000166 -0.443829
   42 B      0.166977    -0.023539 -0.001292 -0.001511     0.122840 -0.001416  0.000838 -0.059880  0.002119 -0.062960
   43 H     -0.198176    -0.025459 -0.015824  0.091835    -0.058874  0.012034 -0.080964 -0.156900 -0.038784  0.215774
   44 H     -0.200365    -0.023801  0.089190 -0.035603    -0.064520 -0.071041  0.026563  0.180846 -0.089181 -0.116326
   45 H     -0.199308    -0.025990 -0.072254 -0.059346    -0.058346  0.062794  0.052304  0.068315  0.128339 -0.009970
   46 N     -0.247556    -0.000437 -0.036770  0.414971    -0.595329 -0.034637 -0.004774  0.697528  0.089717 -0.102198
   47 N     -0.202624     0.010221 -0.435100  0.129011    -0.565600  0.003843  0.031454  0.065432  0.131576  0.500168
   48 N     -0.158913     0.017479  0.047725  0.430816    -0.628198  0.025908  0.028510  0.621898 -0.073061  0.006300
   49 N     -0.077276    -0.011024  0.035538 -0.033968    -0.826707  0.001713  0.043078  0.353421 -0.107561  0.473286
   50 C      0.247846    -0.001264  0.022606 -0.018864    -0.527022 -0.019326 -0.003522  0.272002 -0.013328  0.255020
   51 H     -0.034750    -0.001632  0.006791  0.007461    -0.119157 -0.004305  0.001475  0.117514 -0.046815  0.001643
   52 N     -0.230495     0.016169 -0.437204 -0.290486    -0.469231 -0.006402  0.011812 -0.072642 -0.445089  0.541873
   53 C      0.177170    -0.003854  0.048963  0.052964    -0.697991 -0.025442 -0.007405  0.306932  0.008823  0.391059
   54 C      0.064747    -0.000355 -0.023454  0.011366    -0.899553 -0.036503 -0.008593  0.462272 -0.028352  0.437281
   55 C      0.102863    -0.006225  0.046098 -0.051605    -0.752701 -0.023506 -0.000516  0.313488  0.036858  0.439212
   56 C      0.125662    -0.007755 -0.050106 -0.048364    -0.730929 -0.018668  0.021435  0.423071  0.077881  0.307859
   57 C      0.149777    -0.000472  0.057631  0.032459    -0.664820 -0.004273  0.074841  0.396388  0.052081  0.268432
   58 C      0.011674     0.005576  0.032120 -0.008454    -0.549320 -0.120992  0.371053  0.467061  0.071051  0.082259
   59 C      0.062160     0.031619  0.007722  0.031380    -0.489859 -0.127271  0.415198  0.404862  0.084613  0.084997
   60 H     -0.069616     0.011139 -0.010448  0.000345    -0.051711 -0.003216  0.105947 -0.026853  0.029359  0.078564
   61 C      0.067809     0.030129 -0.036152  0.022946    -0.515282 -0.137974  0.420543  0.440925  0.070617  0.074357
   62 H     -0.053776     0.012901 -0.019170  0.011677    -0.085114 -0.073266  0.084534  0.101868 -0.055952 -0.016754
   63 C      0.074091     0.001226 -0.047787 -0.021096    -0.523589 -0.120037  0.404169  0.453827  0.088709  0.069761
   64 H     -0.052386    -0.000668 -0.024837 -0.010468    -0.142543 -0.006355  0.045605  0.190562  0.066426 -0.048020
   65 C      0.072161    -0.025070 -0.007081 -0.047634    -0.516011 -0.121521  0.418388  0.414924  0.080181  0.101086
   66 H     -0.049568    -0.013759 -0.004050 -0.025088    -0.077856  0.003743  0.117056 -0.033755  0.037005  0.111611
   67 C      0.077468    -0.014036  0.046691 -0.028657    -0.505991 -0.123365  0.394842  0.437893  0.066382  0.068098
   68 H     -0.043565    -0.013267  0.017757 -0.020386    -0.071198 -0.068302  0.081660  0.076406 -0.060127 -0.005208
   69 C      0.079226     0.008475  0.043415 -0.076170     0.218398  0.130337  0.088615 -0.309119 -0.300426  0.090721
   70 C      0.072462    -0.037765  0.005733 -0.033105     0.382868  0.165885  0.121702 -0.434351 -0.374183  0.051482
   71 H     -0.039051    -0.032547  0.001519 -0.011386     0.150517  0.002990  0.088103 -0.126986 -0.045253 -0.023530
   72 C      0.065983    -0.050706 -0.027189  0.016308     0.367228  0.185948  0.111091 -0.434913 -0.405196  0.067685
   73 H     -0.049196    -0.023717 -0.012160  0.007398     0.136812  0.082445 -0.030021 -0.078778 -0.061382 -0.058035
   74 C      0.033567    -0.002947 -0.014741  0.017898     0.312271  0.161071  0.100301 -0.377823 -0.357862  0.065551
   75 C      0.063669     0.049652 -0.001590  0.024015     0.361284  0.171392  0.128118 -0.436250 -0.397486  0.074966
   76 H     -0.050906     0.023098 -0.002257  0.013721     0.140249  0.007869  0.086424 -0.130172 -0.050409 -0.010077
   77 C      0.075470     0.034290  0.027549 -0.025670     0.322924  0.150094  0.083505 -0.370845 -0.317507  0.047920
   78 H     -0.038170     0.031010  0.010202 -0.007385     0.138115  0.078691 -0.035946 -0.076959 -0.050898 -0.061156
   79 C      0.214786    -0.006708 -0.040055  0.055844     0.039404  0.012677  0.014961 -0.040558 -0.027854  0.001154
   80 H     -0.058465     0.010153 -0.000055  0.004828     0.145018  0.010967  0.072373 -0.106457 -0.014453 -0.038561
   81 H     -0.054597    -0.004186 -0.012389  0.001674    -0.088791  0.045382  0.016596  0.175222  0.037348 -0.086431
   82 H     -0.054615    -0.008640  0.000284  0.010195     0.034562 -0.052024 -0.086456 -0.073110  0.044273  0.038548
   83 N     -0.414752    -0.396101  0.004837 -0.001264     0.740361 -0.004895  0.000557 -0.365077 -0.018710 -0.375284
   84 C      0.045412     0.056833 -0.000998  0.002303     0.884793 -0.009806  0.003047 -0.440974 -0.000148 -0.443819
   85 B      0.166974     0.023546  0.001295  0.001518     0.122837 -0.001381  0.000796 -0.059868  0.002112 -0.062969
   86 H     -0.198184     0.025418  0.015994 -0.091833    -0.058989  0.012174 -0.080846 -0.156675 -0.039248  0.215664
   87 H     -0.200350     0.023842 -0.089237  0.035440    -0.064411 -0.071192  0.026457  0.181225 -0.088778 -0.116814
   88 H     -0.199307     0.025993  0.072155  0.059459    -0.058330  0.062740  0.052391  0.067713  0.128414 -0.009383
   89 H     -0.035959     0.001149 -0.010267 -0.029719    -0.150805 -0.002012 -0.002488 -0.057022 -0.002458  0.207827
   90 H     -0.035959    -0.001139  0.010269  0.029719    -0.150797 -0.002062 -0.002366 -0.057034 -0.002453  0.207831
   91 H     -0.058614    -0.002772  0.002804  0.019869    -0.165756 -0.006741 -0.004137  0.139078 -0.065483  0.026678

 --------------------------------------- 
 Multipole derived atomic charges (a.u.)
 --------------------------------------- 

 The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges
 also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges.
 These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular).

        Atom    Level:     MDC-m        MDC-d        MDC-q
 ---------------------------------------------------------
     1     Fe           1.243491     0.707014     0.805787
     2     N           -0.247563    -0.206162    -0.180642
     3     N           -0.202632    -0.150262    -0.123835
     4     N           -0.158912    -0.195770    -0.188643
     5     N           -0.077262     0.000335    -0.031288
     6     C            0.247847     0.325461     0.340067
     7     H           -0.034754    -0.034125     0.009906
     8     N           -0.230507    -0.433253    -0.443356
     9     C            0.177164     0.229516     0.164860
    10     C            0.064741     0.075360    -0.095998
    11     H           -0.058606    -0.040985     0.030260
    12     C            0.102862     0.134180     0.103349
    13     C            0.125656     0.173365     0.116345
    14     C            0.149774     0.181266     0.183777
    15     C            0.011676    -0.002296    -0.164035
    16     C            0.062174     0.041842     0.039020
    17     H           -0.069590    -0.039175    -0.058418
    18     C            0.067810     0.028606    -0.038036
    19     H           -0.053770    -0.006901     0.176823
    20     C            0.074088     0.000732    -1.073385
    21     H           -0.052387    -0.018777     0.354207
    22     C            0.072160     0.087246     1.318475
    23     H           -0.049568    -0.023173    -0.429147
    24     C            0.077465     0.048641    -0.068990
    25     H           -0.043563    -0.029734    -0.067631
    26     C            0.079214     0.052282     0.194777
    27     C            0.072457     0.039533     0.024844
    28     H           -0.039063    -0.008569     0.007808
    29     C            0.065982     0.037030    -0.040645
    30     H           -0.049197    -0.017747     0.020744
    31     C            0.033565     0.005556     0.046558
    32     C            0.063661     0.034067    -0.011939
    33     H           -0.050912    -0.021777     0.024464
    34     C            0.075458     0.045106     0.084107
    35     H           -0.038200    -0.007509    -0.006318
    36     C            0.214783     0.164905     0.010809
    37     H           -0.058466    -0.038972    -0.013665
    38     H           -0.054598    -0.029474     0.001833
    39     H           -0.054612    -0.030880     0.035294
    40     N           -0.414716    -0.417223    -0.411180
    41     C            0.045400     0.140899     0.053886
    42     B            0.166977     0.215370     0.235575
    43     H           -0.198176    -0.217893    -0.206323
    44     H           -0.200365    -0.222018    -0.210025
    45     H           -0.199308    -0.222152    -0.209638
    46     N           -0.247556    -0.206141    -0.180579
    47     N           -0.202624    -0.150258    -0.123793
    48     N           -0.158913    -0.195720    -0.188465
    49     N           -0.077276     0.000296    -0.031087
    50     C            0.247846     0.325442     0.340550
    51     H           -0.034750    -0.034099     0.009474
    52     N           -0.230495    -0.433187    -0.443419
    53     C            0.177170     0.229441     0.164675
    54     C            0.064747     0.075348    -0.095405
    55     C            0.102863     0.134188     0.103116
    56     C            0.125662     0.173402     0.116324
    57     C            0.149777     0.181235     0.183733
    58     C            0.011674    -0.002310    -0.164432
    59     C            0.062160     0.041815     0.038115
    60     H           -0.069616    -0.039222    -0.057766
    61     C            0.067809     0.028756    -0.036372
    62     H           -0.053776    -0.006989     0.176589
    63     C            0.074091     0.000725    -1.077228
    64     H           -0.052386    -0.018809     0.354933
    65     C            0.072161     0.087295     1.324291
    66     H           -0.049568    -0.023168    -0.430888
    67     C            0.077468     0.048610    -0.071015
    68     H           -0.043565    -0.029765    -0.067570
    69     C            0.079226     0.052303     0.195271
    70     C            0.072462     0.039567     0.024528
    71     H           -0.039051    -0.008527     0.008218
    72     C            0.065983     0.037028    -0.040509
    73     H           -0.049196    -0.017752     0.020455
    74     C            0.033567     0.005558     0.046677
    75     C            0.063669     0.034076    -0.012687
    76     H           -0.050906    -0.021767     0.025367
    77     C            0.075470     0.045101     0.082691
    78     H           -0.038170    -0.007487    -0.005981
    79     C            0.214786     0.164907     0.011258
    80     H           -0.058465    -0.038969    -0.014222
    81     H           -0.054597    -0.029472     0.001870
    82     H           -0.054615    -0.030885     0.035474
    83     N           -0.414752    -0.417288    -0.411300
    84     C            0.045412     0.140910     0.053893
    85     B            0.166974     0.215370     0.235585
    86     H           -0.198184    -0.217901    -0.206335
    87     H           -0.200350    -0.222000    -0.210006
    88     H           -0.199307    -0.222156    -0.209637
    89     H           -0.035959    -0.000012     0.092524
    90     H           -0.035959    -0.000015     0.092563
    91     H           -0.058614    -0.040959     0.030086

 ------------------------------------------------ 
 Average absolute deviations in atomic multipoles
 ------------------------------------------------ 

 Stated here are the average differences between the atomic multipoles
 and the reconstructed atomic multipoles (from the distributed charges).
 If these values are not zero, this means there are not enough degrees of freedom,
 to be able to reconstruct the atomic multipoles. (This usually happens only
 for small and/or highly symmetric molecules). If this is the case, one could add
 dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1).

 Level:                                 MDC-d        MDC-q
 ---------------------------------------------------------
 Charge   (a.u.)                       0.0000       0.0000
 Dipole   (Debye)                      0.0000       0.0000
 Quad.    (a.u.)                       0.1604       0.0000

 --------------------------------------- 
 Represented molecular multipole moments
 --------------------------------------- 

 Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density.
 Note that the atomic charges represent the latter, NOT the ones from the Exact density.

            Q (a.u.)             Dipole moment (Debye)                                          Quadrupole moment (a.u.)
                                 x         y         z              xx        xy        xz        yy        yz        zz
------------------------------------------------------------------------------------------------------------------------
MDC-m         0.0000        0.0074    0.0030   -0.0011       -140.4416    2.9201   -2.1250  102.7296  -58.4524   37.7121
MDC-d         0.0000        0.0091    0.0031   -0.0009       -145.2767    2.5688    0.2401  108.7375  -77.2454   36.5392
MDC-q         0.0000        0.0091    0.0031   -0.0009       -153.3854    2.8475    3.3369  111.7538  -79.8253   41.6316
 
Fit.Dens.     0.0000        0.0091    0.0031   -0.0009       -153.3854    2.9438    7.1401  111.7538  -82.1468   41.6316



 =============
 Dipole Moment  ***  (Debye)  ***
 =============
  
 Vector   :         0.00907782      0.00312344     -0.00099160
 Magnitude:         0.00965122

 This molecular dipole moment is calculated with analytic integration



 =========================================
 Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
 =========================================
  
      quad-xx        quad-xy        quad-xz        quad-yy        quad-yz        quad-zz
   -153.46499800     3.05367956    10.95006223   111.82368970   -84.60186151    41.64130829

 This molecular quadrupole moment is calculated with analytic integration
 Becke grid quality: Special        
  
 Lebedev angular grid order:             min:  53 max:  59
 Nr. of radial points:                   min: 128 max: 186



 ========================
 Density Fitting (zlmFit)
 ========================
  
 ZlmFit Fit Quality: VERYGOOD       
  
 Max L-expansion:                        min:  11 max:  11
 Nr. of radial interpolation points:     min: 210 max: 210



 ========================
 Density Fitting (zlmFit)
 ========================
  
 ZlmFit Fit Quality: VERYGOOD       
  
 Max L-expansion:                        min:  10 max:  11
 Nr. of radial interpolation points:     min: 130 max: 160
1



 ===========================
 B O N D I N G   E N E R G Y  ***  (decomposition)  ***
 ===========================
  
*** IMPORTANT NOTE ***

The bond energy is computed as an energy difference between molecule and
fragments. In particular when the fragments are single atoms, they are usually
computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually
does NOT represent the true atomic groundstate.

To obtain the 'real' bond energy, (atomic) correction terms must be applied
for the true (multiplet) fragment ground state. See ref: E.J.Baerends,
V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481

General theoretical background on the bond energy decomposition scheme used
here (Morokuma-Ziegler) can be found in the review paper:
F.M. Bickelhaupt and E.J. Baerends,
"Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry"
In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.;
Wiley-VCH: New York, 2000, Vol. 15, 1-86.

Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make
the direct connection to that paper, where detailed explanations can be found
on the meaning of the various terms.


                                                   hartree              eV         kcal/mol           kJ/mol
                                      --------------------     -----------       ----------      -----------

Pauli Repulsion
  Kinetic (Delta T^0):                   2.755314899559198         74.9759          1728.99          7234.08
  Delta V^Pauli Coulomb:                -1.398623859427115        -38.0585          -877.65         -3672.09
  Delta V^Pauli LDA-XC:                 -0.413505538842907        -11.2521          -259.48         -1085.66
  Delta V^Pauli GGA-Exchange:            0.102362115508271          2.7854            64.23           268.75
  Delta V^Pauli GGA-Correlation:        -0.040072341857394         -1.0904           -25.15          -105.21
                                      --------------------     -----------       ----------      -----------
  Total Pauli Repulsion:                 1.005475274940052         27.3604           630.95          2639.87
 (Total Pauli Repulsion =
  Delta E^Pauli in BB paper)

Steric Interaction
  Pauli Repulsion (Delta E^Pauli):       1.005475274940052         27.3604           630.95          2639.87
  Electrostatic Interaction:            -0.991818922998164        -26.9888          -622.38         -2604.02
 (Electrostatic Interaction =
  Delta V_elstat in the BB paper)
                                      --------------------     -----------       ----------      -----------
  Total Steric Interaction:              0.013656351941888          0.3716             8.57            35.85
 (Total Steric Interaction =
  Delta E^0 in the BB paper)

Orbital Interactions
  A:                                    -0.803306978846352        -21.8591          -504.08         -2109.08
                                      --------------------     -----------       ----------      -----------
  Total Orbital Interactions:           -0.803306978846351        -21.8591          -504.08         -2109.08

Alternative Decomposition Orb.Int.
  Kinetic:                              -0.867931107855381        -23.6176          -544.64         -2278.75
  Coulomb:                               0.186253234376605          5.0682           116.88           489.01
  XC:                                   -0.121629105367575         -3.3097           -76.32          -319.34
                                      --------------------     -----------       ----------      -----------
  Total Orbital Interactions:           -0.803306978846351        -21.8591          -504.08         -2109.08

  Residu (E=Steric+OrbInt+Res):         -0.000000784846413          0.0000             0.00             0.00
  Dispersion Energy:                    -0.015268501519460         -0.4155            -9.58           -40.09

Total Bonding Energy:                   -0.804919913270335        -21.9030          -505.09         -2113.32


Summary of Bonding Energy (energy terms are taken from the energy decomposition above)
======================================================================================

  Electrostatic Energy:                 -0.991818922998164        -26.9888          -622.38         -2604.02
  Kinetic Energy:                        1.887383791703817         51.3583          1184.35          4955.33
  Coulomb (Steric+OrbInt) Energy:       -1.212371409896923        -32.9903          -760.77         -3183.08
  XC Energy:                            -0.472844870559606        -12.8668          -296.71         -1241.45
  Dispersion Energy:                    -0.015268501519460         -0.4155            -9.58           -40.09
                                      --------------------     -----------       ----------      -----------
  Total Bonding Energy:                 -0.804919913270336        -21.9030          -505.09         -2113.32


Correction terms (incorporated in energies above; only for test purposes):

1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree):   0.2396001116
2. Electrostatic (Fit correction):   0.0000000000



 =========================================
 F R A G M E N T   E N E R G Y   T E R M S  ***  (summed over all fragments)  ***
 =========================================
  

The energy terms below are (parts of) the Total Energy of the fragments from which the molecule
 is built.

Exchange and Correlation
  Exchange LDA:                       -327.353206615497527      -8907.7340       -205417.26       -859465.72
  Exchange GGA:                        -33.938618715350529       -923.5168        -21296.81        -89105.83
  Correlation LDA:                     -26.260184020815238       -714.5760        -16478.52        -68946.10
  Correlation GGA:                      11.417359719941125        310.6822          7164.50         29976.27
                                      --------------------     -----------       ----------      -----------
  Total XC:                           -376.134649631722141     -10235.1446       -236028.08       -987541.38



 =======================================================================
 Electrostatic potential at the Nuclei due to electrons and other nuclei
 =======================================================================
  
         Atom                  Potential
         ----                  ---------
     1)   Fe                115.64640000
     2)   N                  18.27301040
     3)   N                  18.25576836
     4)   N                  18.28935173
     5)   N                  18.21120824
     6)   C                  14.63883760
     7)   H                   1.08542668
     8)   N                  18.31744410
     9)   C                  14.65049462
    10)   C                  14.67352894
    11)   H                   1.05608239
    12)   C                  14.62076867
    13)   C                  14.61173053
    14)   C                  14.60949515
    15)   C                  14.66619545
    16)   C                  14.68568554
    17)   H                   1.07585810
    18)   C                  14.69062763
    19)   H                   1.08216822
    20)   C                  14.69055102
    21)   H                   1.08326220
    22)   C                  14.69256422
    23)   H                   1.08491744
    24)   C                  14.68956857
    25)   H                   1.08422576
    26)   C                  14.62728298
    27)   C                  14.67174449
    28)   H                   1.05982926
    29)   C                  14.67715121
    30)   H                   1.06820070
    31)   C                  14.66352238
    32)   C                  14.67648963
    33)   H                   1.06776636
    34)   C                  14.67165624
    35)   H                   1.05793403
    36)   C                  14.68787674
    37)   H                   1.08381229
    38)   H                   1.07991620
    39)   H                   1.08007532
    40)   N                  18.37591179
    41)   C                  14.74838974
    42)   B                  11.52234893
    43)   H                   1.23275076
    44)   H                   1.23202629
    45)   H                   1.23322006
    46)   N                  18.27301462
    47)   N                  18.25577084
    48)   N                  18.28935366
    49)   N                  18.21121678
    50)   C                  14.63884552
    51)   H                   1.08543298
    52)   N                  18.31744903
    53)   C                  14.65049567
    54)   C                  14.67353148
    55)   C                  14.62077822
    56)   C                  14.61173763
    57)   C                  14.60949055
    58)   C                  14.66619742
    59)   C                  14.68569290
    60)   H                   1.07586455
    61)   C                  14.69063833
    62)   H                   1.08217886
    63)   C                  14.69056397
    64)   H                   1.08326892
    65)   C                  14.69257185
    66)   H                   1.08492622
    67)   C                  14.68957832
    68)   H                   1.08423875
    69)   C                  14.62728796
    70)   C                  14.67174200
    71)   H                   1.05981998
    72)   C                  14.67714592
    73)   H                   1.06819872
    74)   C                  14.66352150
    75)   C                  14.67649348
    76)   H                   1.06776869
    77)   C                  14.67165943
    78)   H                   1.05794333
    79)   C                  14.68788015
    80)   H                   1.08381298
    81)   H                   1.07991566
    82)   H                   1.08007867
    83)   N                  18.37592318
    84)   C                  14.74840217
    85)   B                  11.52236968
    86)   H                   1.23276507
    87)   H                   1.23204999
    88)   H                   1.23323569
    89)   H                   1.07421479
    90)   H                   1.07422037
    91)   H                   1.05608494



 ===================================================
 ETS-NOCV-decomposition: taken restricted  fragments
 ===================================================
  
 1. Eigenvalue pairs from diagonalization of DeltaP expressed in Lowdin:
    1  -0.95130 1731   0.95130
    2  -0.93227 1730   0.93227
    3  -0.82795 1729   0.82795
    4  -0.51956 1728   0.51956
    5  -0.32699 1727   0.32699
    6  -0.29834 1726   0.29834
    7  -0.29043 1725   0.29043
    8  -0.26019 1724   0.26019
    9  -0.25233 1723   0.25233
   10  -0.24446 1722   0.24446
   11  -0.22765 1721   0.22765
   12  -0.22137 1720   0.22137
   13  -0.21729 1719   0.21729
   14  -0.20615 1718   0.20615
   15  -0.16487 1717   0.16487
   16  -0.16097 1716   0.16097
   17  -0.13714 1715   0.13714
   18  -0.11450 1714   0.11450
   19  -0.11447 1713   0.11447
   20  -0.09059 1712   0.09059
   21  -0.09026 1711   0.09026
   22  -0.08198 1710   0.08198
   23  -0.07335 1709   0.07335
   24  -0.07315 1708   0.07315
   25  -0.06855 1707   0.06855
   26  -0.06715 1706   0.06715
   27  -0.06238 1705   0.06238
   28  -0.06136 1704   0.06136
   29  -0.05870 1703   0.05870
   30  -0.05704 1702   0.05704
   31  -0.05237 1701   0.05237
   32  -0.05166 1700   0.05166
 2. Orbital Interaction Energy Contributions from each NOCV pair (in a.u.)
   1  -0.19794
   2  -0.20134
   3   0.01631
   4  -0.00372
   5  -0.04087
   6  -0.01293
   7  -0.03143
   8  -0.02741
   9  -0.03054
  10  -0.03667
  11  -0.02354
  12  -0.02677
  13  -0.02609
  14  -0.03038
  15  -0.02205
  16  -0.01130
  17  -0.00979
  18  -0.00924
  19  -0.00571
  20  -0.00457
  21  -0.00440
  22  -0.00666
  23  -0.00278
  24  -0.00268
  25  -0.00369
  26  -0.00388
  27  -0.00155
  28  -0.00138
  29  -0.00208
  30  -0.00135
  31  -0.00202
  32  -0.00190
 3. Orbital Interaction Energy Contributions from each NOCV pair (in kcal/mol)
   1-124.21141
   2-126.34143
   3  10.23495
   4  -2.33298
   5 -25.64905
   6  -8.11124
   7 -19.72291
   8 -17.19783
   9 -19.16180
  10 -23.00803
  11 -14.77309
  12 -16.80070
  13 -16.37373
  14 -19.06580
  15 -13.83670
  16  -7.09386
  17  -6.14346
  18  -5.79697
  19  -3.58460
  20  -2.86732
  21  -2.75860
  22  -4.17998
  23  -1.74314
  24  -1.68311
  25  -2.31540
  26  -2.43765
  27  -0.97135
  28  -0.86839
  29  -1.30259
  30  -0.84789
  31  -1.26817
  32  -1.19305



 =======================================================
 SFO decomposition of Delta rho k (major contributions):
 =======================================================
  
 Threshold for a NOCVs energy (in kcal/mol) is   2.00000000000000     
 Threshold for an individual SFO contribution is  1.000000000000000E-002

   1   NOCV eigenvalues:  -0.95130   0.95130, sum from all SFOs:    0.46395E-03
       Corresponding Delta E k:-124.21141  (kcal/mol)
      166   SFO contribution:  -0.57204
        9   SFO contribution:   0.46426
        6   SFO contribution:   0.13953
       12   SFO contribution:  -0.02439
      167   SFO contribution:  -0.02409
       10   SFO contribution:   0.02185
      150   SFO contribution:  -0.02008
      175   SFO contribution:   0.01440
      171   SFO contribution:  -0.01107

   2   NOCV eigenvalues:  -0.93227   0.93227, sum from all SFOs:    0.85568E-03
       Corresponding Delta E k:-126.34143  (kcal/mol)
      171   SFO contribution:  -0.64565
        6   SFO contribution:   0.46940
        9   SFO contribution:   0.15839
        7   SFO contribution:   0.01991

   3   NOCV eigenvalues:  -0.82795   0.82795, sum from all SFOs:    0.95723E-05
       Corresponding Delta E k:  10.23495  (kcal/mol)
      180   SFO contribution:   0.24423
       15   SFO contribution:  -0.22615
       18   SFO contribution:  -0.14255
      205   SFO contribution:   0.03174
      175   SFO contribution:   0.02787
      167   SFO contribution:  -0.02469
      185   SFO contribution:   0.02465
      177   SFO contribution:   0.01187
      204   SFO contribution:   0.01151

   4   NOCV eigenvalues:  -0.51956   0.51956, sum from all SFOs:   -0.54176E-05
       Corresponding Delta E k:  -2.33298  (kcal/mol)
       18   SFO contribution:  -0.10945
       15   SFO contribution:  -0.06470
      185   SFO contribution:   0.05590
      231   SFO contribution:   0.03788
      205   SFO contribution:   0.02252

   5   NOCV eigenvalues:  -0.32699   0.32699, sum from all SFOs:    0.16638E-03
       Corresponding Delta E k: -25.64905  (kcal/mol)
      164   SFO contribution:  -0.06689
       26   SFO contribution:   0.04200
      165   SFO contribution:  -0.03443
      181   SFO contribution:   0.03175

   6   NOCV eigenvalues:  -0.29834   0.29834, sum from all SFOs:   -0.19555E-04
       Corresponding Delta E k:  -8.11124  (kcal/mol)
       12   SFO contribution:  -0.07691

   7   NOCV eigenvalues:  -0.29043   0.29043, sum from all SFOs:    0.36565E-04
       Corresponding Delta E k: -19.72291  (kcal/mol)
       31   SFO contribution:   0.03116
      163   SFO contribution:  -0.02776
      161   SFO contribution:  -0.02703

   8   NOCV eigenvalues:  -0.26019   0.26019, sum from all SFOs:    0.16911E-03
       Corresponding Delta E k: -17.19783  (kcal/mol)
        2   SFO contribution:   0.02025
      168   SFO contribution:  -0.01168

   9   NOCV eigenvalues:  -0.25233   0.25233, sum from all SFOs:    0.11051E-03
       Corresponding Delta E k: -19.16180  (kcal/mol)
       31   SFO contribution:   0.04065
      163   SFO contribution:  -0.03738
      161   SFO contribution:  -0.01331
      169   SFO contribution:  -0.01122
      176   SFO contribution:   0.01020

  10   NOCV eigenvalues:  -0.24446   0.24446, sum from all SFOs:    0.97372E-03
       Corresponding Delta E k: -23.00803  (kcal/mol)
        2   SFO contribution:   0.01534

  11   NOCV eigenvalues:  -0.22765   0.22765, sum from all SFOs:    0.10175E-04
       Corresponding Delta E k: -14.77309  (kcal/mol)
      167   SFO contribution:  -0.02484

  12   NOCV eigenvalues:  -0.22137   0.22137, sum from all SFOs:    0.92690E-04
       Corresponding Delta E k: -16.80070  (kcal/mol)
       36   SFO contribution:   0.05227
      165   SFO contribution:  -0.03638
      164   SFO contribution:  -0.01826
      155   SFO contribution:  -0.01688
       31   SFO contribution:   0.01452

  13   NOCV eigenvalues:  -0.21729   0.21729, sum from all SFOs:    0.16261E-03
       Corresponding Delta E k: -16.37373  (kcal/mol)
       31   SFO contribution:   0.05408
      163   SFO contribution:  -0.03806
       36   SFO contribution:   0.01679
      156   SFO contribution:  -0.01333
      169   SFO contribution:  -0.01223

  14   NOCV eigenvalues:  -0.20615   0.20615, sum from all SFOs:    0.11410E-03
       Corresponding Delta E k: -19.06580  (kcal/mol)
       36   SFO contribution:   0.07834
      165   SFO contribution:  -0.03055
      170   SFO contribution:  -0.02800
      155   SFO contribution:  -0.01655
      164   SFO contribution:  -0.01489

  15   NOCV eigenvalues:  -0.16487   0.16487, sum from all SFOs:    0.68203E-03
       Corresponding Delta E k: -13.83670  (kcal/mol)
       26   SFO contribution:   0.26398
      164   SFO contribution:  -0.07338
      165   SFO contribution:  -0.03628
      147   SFO contribution:  -0.02800
      143   SFO contribution:  -0.02056
       63   SFO contribution:  -0.01810
      140   SFO contribution:  -0.01290
      138   SFO contribution:  -0.01246
      149   SFO contribution:  -0.01158
      153   SFO contribution:  -0.01003

  16   NOCV eigenvalues:  -0.16097   0.16097, sum from all SFOs:    0.12631E-04
       Corresponding Delta E k:  -7.09386  (kcal/mol)
       There are no SFO contributions larger than :   0.01000

  17   NOCV eigenvalues:  -0.13714   0.13714, sum from all SFOs:   -0.33709E-06
       Corresponding Delta E k:  -6.14346  (kcal/mol)
       There are no SFO contributions larger than :   0.01000

  18   NOCV eigenvalues:  -0.11450   0.11450, sum from all SFOs:    0.20498E-04
       Corresponding Delta E k:  -5.79697  (kcal/mol)
       There are no SFO contributions larger than :   0.01000

  19   NOCV eigenvalues:  -0.11447   0.11447, sum from all SFOs:    0.12994E-03
       Corresponding Delta E k:  -3.58460  (kcal/mol)
       There are no SFO contributions larger than :   0.01000

  20   NOCV eigenvalues:  -0.09059   0.09059, sum from all SFOs:    0.10421E-05
       Corresponding Delta E k:  -2.86732  (kcal/mol)
       There are no SFO contributions larger than :   0.01000

  21   NOCV eigenvalues:  -0.09026   0.09026, sum from all SFOs:    0.41963E-05
       Corresponding Delta E k:  -2.75860  (kcal/mol)
       There are no SFO contributions larger than :   0.01000

  22   NOCV eigenvalues:  -0.08198   0.08198, sum from all SFOs:    0.74437E-05
       Corresponding Delta E k:  -4.17998  (kcal/mol)
       There are no SFO contributions larger than :   0.01000

  25   NOCV eigenvalues:  -0.06855   0.06855, sum from all SFOs:    0.44154E-03
       Corresponding Delta E k:  -2.31540  (kcal/mol)
      154   SFO contribution:  -0.01598

  26   NOCV eigenvalues:  -0.06715   0.06715, sum from all SFOs:    0.45348E-05
       Corresponding Delta E k:  -2.43765  (kcal/mol)
       There are no SFO contributions larger than :   0.01000
 The rest of NOCVs:
 Corresponding Delta E rest:  -31.3750893707141     
       63   SFO contribution:   0.06360
       26   SFO contribution:  -0.04616
      142   SFO contribution:  -0.03680
        3   SFO contribution:  -0.02692
       62   SFO contribution:   0.02658
      160   SFO contribution:   0.02455
       42   SFO contribution:   0.01959
        2   SFO contribution:  -0.01922
       35   SFO contribution:   0.01888
      144   SFO contribution:  -0.01863
       85   SFO contribution:   0.01827
       30   SFO contribution:   0.01794
       41   SFO contribution:   0.01766
        4   SFO contribution:  -0.01752
      132   SFO contribution:   0.01594
      156   SFO contribution:  -0.01486
       25   SFO contribution:   0.01391
      151   SFO contribution:  -0.01357
      146   SFO contribution:  -0.01240
       36   SFO contribution:  -0.01130
       43   SFO contribution:   0.01113
       50   SFO contribution:  -0.01105
 Trace of (Delta P S) =  6.665166765900535E-003



 =============================
 END OF ETS-NOCV decomposition
 =============================
  
 
 
 ========================
 No memory problems found
 ========================
 
 Maximum number of active allocate calls:        4289
 
 *******************************************************************************

                             A D F   E X I T
 NORMAL TERMINATION with warnings



 =================
 Timing Statistics
 =================
  
 Total Used :                     CPU=     4066.45      System=       99.64     Elapsed=     4633.52

 Calls  Section                     ( Mean, Percentage )
 ---------------------------------------------------------------------------------------------------
     3  ><      ................      0.00    0.00             0.00    0.00             0.01    0.00
     1  INIT    ................      1.23    0.03             0.09    0.09             2.34    0.05
     1  GEOMET  ................      2.84    0.07             0.45    0.45             3.94    0.08
     1  FRAGM   ................      1.61    0.04             0.09    0.09             2.11    0.05
     1  INPUTA  ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  ATDEN   ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  MAINSY  ................      0.20    0.00             0.12    0.13             0.66    0.01
     1  SYMFIT  ................      0.17    0.00             0.00    0.00             0.26    0.01
     1  CORORT  ................      0.23    0.01             0.00    0.00             0.34    0.01
     1  SYMORB  ................      0.14    0.00             0.05    0.05             0.31    0.01
     1  CLSMAT  ................      0.17    0.00             0.12    0.13             0.56    0.01
     1  ORTHON  ................     38.97    0.96             0.50    0.50            44.84    0.97
     1  GENPT   ................      6.45    0.16             0.31    0.31             8.08    0.17
     1  PTBAS   ................    134.81    3.32             1.97    1.98           170.93    3.69
    26  FOCKY   ................     63.09   40.34             1.31   34.08            72.46   40.66
    26  FOCKTR  ................      0.22    0.14             0.06    1.52             0.29    0.16
    26  SDIIS   ................      0.22    0.14             0.26    6.79             0.51    0.28
     1  COREPS  ................     25.41    0.62             0.34    0.34            28.98    0.63
     1  TOTEN   ................   1123.03   27.62            17.17   17.23          1249.62   26.97
     1  POPAN   ................      0.19    0.00             0.11    0.11             0.30    0.01
     1  DEBYE   ................      0.58    0.01             0.05    0.05             0.67    0.01
     1  INPUTE  ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  SYMORE  ................      0.00    0.00             0.00    0.00             0.00    0.00
     2  METS    ................      0.02    0.00             0.02    0.03             0.03    0.00
     1  CETS    ................      2.30    0.06             1.06    1.07             4.08    0.09
     1  POPUL   ................    970.33   23.86            33.67   33.79          1091.78   23.56
     1  EXIT PROCEDURE .........    105.98    2.61             1.25    1.25           118.88    2.57


 Currently Open Files (EXIT00)
 ====================

 Unit    Access Format  Status   Type       Ident (file)
 -------------------------------------------------------
   3      SEQ    FORM   TRANSP  NORMAL      LOGFILE
                                          ( C:/Users/bonlb235/OneDrive - University of Otago/1-FeL2(NCBH3)2.c/3-ADF/1-BIS/13-M+L6-corr/4pym-EDA.logfile )


 Buffered I/O statistics
 =======================
 Memory available:                     67108864
 Number of records fitting in memory:     16131
 Input :  24.3% of                      5572432  *4k bytes
 Output:   0.8% of                       874734  *4k bytes
 Records from serial files evicted:      308684
                    others evicted:      493315
 Hash table lookups:   18198349 with    5347082 conflicts ( 29.38%)

 ***************************************************************************************************
 (LOGFILE)
 <Jul19-2019> <10:03:25>  WARNING: Input file parsing (see output).
 <Jul19-2019> <10:03:25>  ADF 2018  RunTime: Jul19-2019 10:03:25  Nodes: 1  Procs: 5
 <Jul19-2019> <10:03:27>  EDA-NOCV
 <Jul19-2019> <10:03:27>  RunType   : SINGLE POINT
 <Jul19-2019> <10:03:31>  Net Charge: 0 (Nuclei minus Electrons)
 <Jul19-2019> <10:03:31>  Symmetry  : NOSYM
 <Jul19-2019> <10:03:31>  >>>> FRAGM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.Fe        0.000000    0.000000    0.000000
    2.N        -0.006490    0.000380   -1.988000
    3.N        -0.009200    1.916400   -0.307850
    4.N         0.025370    3.025980    0.467200
    5.N        -0.090910    3.644310   -1.660130
    6.C         0.039550   -1.068010   -2.804190
    7.H         0.070490   -2.041660   -2.314480
    8.N         0.046370   -1.025640   -4.139970
    9.C         0.007090    0.190210   -4.712740
   10.C        -0.043360    1.365490   -3.968960
   11.H        -0.072710    2.339550   -4.448990
   12.C        -0.052090    1.235340   -2.581350
   13.C        -0.074060    2.277150   -1.591760
   14.C        -0.021830    4.081750   -0.350500
   15.C         0.016750    5.467980    0.104500
   16.C        -0.623530    6.509570   -0.590930
   17.H        -1.181430    6.303520   -1.501450
   18.C        -0.566700    7.812980   -0.098620
   19.H        -1.070320    8.613090   -0.640520
   20.C         0.122450    8.091750    1.085580
   21.H         0.165520    9.112830    1.464380
   22.C         0.752940    7.057130    1.785320
   23.H         1.290910    7.268430    2.709100
   24.C         0.702190    5.751990    1.301050
   25.H         1.198590    4.943080    1.835010
   26.C        -0.110030    4.432990   -2.860820
   27.C         1.061360    5.063800   -3.281450
   28.H         1.976510    4.952010   -2.701530
   29.C         1.033510    5.829750   -4.444890
   30.H         1.946100    6.325350   -4.777930
   31.C        -0.145780    5.969330   -5.196980
   32.C        -1.304740    5.317190   -4.748670
   33.H        -2.229890    5.413130   -5.317620
   34.C        -1.297330    4.551460   -3.582030
   35.H        -2.200680    4.054590   -3.229470
   36.C        -0.157850    6.800640   -6.451290
   37.H        -1.145340    6.791690   -6.927560
   38.H         0.108930    7.844430   -6.231330
   39.H         0.579020    6.426940   -7.176570
   40.N         1.899350   -0.000070    0.000060
   41.C         3.067130   -0.012730    0.005200
   42.B         4.630250   -0.031190    0.012830
   43.H         5.023640    0.146300   -1.131970
   44.H         4.999780   -1.121310    0.428110
   45.H         5.026050    0.864110    0.746630
   46.N         0.006630   -0.000290    1.987980
   47.N         0.009730   -1.916390    0.307860
   48.N        -0.024440   -3.026040   -0.467110
   49.N         0.093630   -3.644150    1.660210
   50.C        -0.040000    1.068070    2.804160
   51.H        -0.071850    2.041700    2.314450
   52.N        -0.046260    1.025720    4.139920
   53.C        -0.005650   -0.190060    4.712710
   54.C         0.045380   -1.365320    3.968960
   55.C         0.053380   -1.235200    2.581340
   56.C         0.075490   -2.277000    1.591760
   57.C         0.023990   -4.081760    0.350650
   58.C        -0.014290   -5.467970   -0.104380
   59.C         0.625740   -6.509630    0.591190
   60.H         1.183340   -6.303690    1.501920
   61.C         0.568960   -7.813030    0.098800
   62.H         1.072320   -8.613170    0.640910
   63.C        -0.119820   -8.091750   -1.085580
   64.H        -0.162840   -9.112810   -1.464430
   65.C        -0.750050   -7.057080   -1.785470
   66.H        -1.287760   -7.268290   -2.709440
   67.C        -0.699410   -5.751950   -1.301150
   68.H        -1.195610   -4.943000   -1.835230
   69.C         0.113470   -4.432550    2.861110
   70.C        -1.057900   -5.062450    3.283110
   71.H        -1.973570   -4.950030    2.704140
   72.C        -1.029310   -5.828090    4.446740
   73.H        -1.941880   -6.322970    4.780910
   74.C         0.150650   -5.968150    5.197670
   75.C         1.309590   -5.316970    4.747940
   76.H         2.235270   -5.413300    5.315960
   77.C         1.301470   -4.551570    3.581080
   78.H         2.204840   -4.055460    3.227470
   79.C         0.163510   -6.799080    6.452240
   80.H         1.151420   -6.790350    6.927620
   81.H        -0.103850   -7.842830    6.232840
   82.H        -0.572570   -6.424870    7.178040
   83.N        -1.899310   -0.000070    0.000060
   84.C        -3.067110    0.012250   -0.004590
   85.B        -4.630230    0.030300   -0.011550
   86.H        -5.023050   -0.149300    1.133110
   87.H        -5.000240    1.121020   -0.424760
   88.H        -5.026110   -0.863880   -0.746710
   89.H         0.017130    0.221610   -5.803240
   90.H        -0.015130   -0.221430    5.803220
   91.H         0.075450   -2.339480    4.448760
 <Jul19-2019> <10:03:34>  >>>> CORORT
 <Jul19-2019> <10:03:35>  >>>> CLSMAT
 <Jul19-2019> <10:03:35>  >>>> ORTHON
 <Jul19-2019> <10:04:20>  >>>> GENPT
 <Jul19-2019> <10:04:21>  Block Length= 128
 <Jul19-2019> <10:04:29>  >>>> PTBAS
 <Jul19-2019> <10:07:19>  >>>> CYCLE
 <Jul19-2019> <10:08:32>              |Error|         MaxErr       Wt(A-DIIS)
 <Jul19-2019> <10:08:32>      1      1.81724494      0.55372269
 <Jul19-2019> <10:09:46>      2      8.64299152      1.58687934    100.0
 <Jul19-2019> <10:11:01>      3      3.90557301      0.81510095    100.0
 <Jul19-2019> <10:12:15>      4      1.04767497      0.21157821    100.0
 <Jul19-2019> <10:13:32>      5      4.84257672      1.06245284    100.0
 <Jul19-2019> <10:14:45>      6      2.19897386      0.46880487    100.0
 <Jul19-2019> <10:15:58>      7      2.91689530      0.77863618    100.0
 <Jul19-2019> <10:17:10>      8      0.33737023      0.04579493     45.2
 <Jul19-2019> <10:18:22>      9      0.83298860      0.19372306    100.0
 <Jul19-2019> <10:19:34>     10      1.07698004      0.26620259    100.0
 <Jul19-2019> <10:20:48>     11      0.13951862      0.02789216     27.2
 <Jul19-2019> <10:22:00>     12      0.14805930      0.03437106     27.2
 <Jul19-2019> <10:23:15>     13      0.16289125      0.03757560    100.0
 <Jul19-2019> <10:24:29>     14      0.06056710      0.00946590      8.6
 <Jul19-2019> <10:25:43>     15      0.00574754      0.00068177      0.0
 <Jul19-2019> <10:26:56>     16      0.00153692      0.00028822      0.0
 <Jul19-2019> <10:28:07>     17      0.00088949      0.00020000      0.0
 <Jul19-2019> <10:29:19>     18      0.00035650      0.00007264      0.0
 <Jul19-2019> <10:30:33>     19      0.00015132      0.00002882      0.0
 <Jul19-2019> <10:31:45>     20      0.00007574      0.00001558      0.0
 <Jul19-2019> <10:32:58>     21      0.00002665      0.00000555      0.0
 <Jul19-2019> <10:34:14>     22      0.00000681      0.00000073      0.0
 <Jul19-2019> <10:35:27>     23      0.00000621      0.00000142      0.0
 <Jul19-2019> <10:36:39>     24      0.00000160      0.00000023      0.0
 <Jul19-2019> <10:37:51>     25      0.00000060      0.00000009      0.0
 <Jul19-2019> <10:38:01>  SCF converged
 <Jul19-2019> <10:39:04>     26      0.00000037      0.00000005      0.0
 <Jul19-2019> <10:39:33>  >>>> TOTEN
 <Jul19-2019> <11:00:22>  >>>> POPAN
 <Jul19-2019> <11:00:23>  >>>> DEBYE
 <Jul19-2019> <11:00:23>  >>>> AMETS
 <Jul19-2019> <11:18:37>   Bond Energy          -0.80491991 a.u.
 <Jul19-2019> <11:18:37>   Bond Energy         -21.90298527 eV
 <Jul19-2019> <11:18:37>   Bond Energy        -505.09       kcal/mol
 <Jul19-2019> <11:18:37>  >>>> POPUL
 <Jul19-2019> <11:20:38>  NORMAL TERMINATION with warnings
 <Jul19-2019> <11:20:38>  END




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