File: dvb_un_sp.fchk

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Notitle                                                                 
SP        UB3LYP                                                      STO-3G              
Number of atoms                            I               20
Info1-9                                    I   N=           9
          83          83           0           0           0         111
           1          18        -502
Charge                                     I                1
Multiplicity                               I                2
Number of electrons                        I               69
Number of alpha electrons                  I               35
Number of beta electrons                   I               34
Number of basis functions                  I               60
Number of independent functions            I               60
Number of point charges in /Mol/           I                0
Number of translation vectors              I                0
Atomic numbers                             I   N=          20
           6           6           6           6           6           1
           1           1           6           6           1           1
           1           6           1           6           1           1
           6           1
Nuclear charges                            R   N=          20
  6.00000000E+00  6.00000000E+00  6.00000000E+00  6.00000000E+00  6.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  6.00000000E+00  6.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  6.00000000E+00  1.00000000E+00
  6.00000000E+00  1.00000000E+00  1.00000000E+00  6.00000000E+00  1.00000000E+00
Current cartesian coordinates              R   N=          60
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.68559108E+00  2.27465436E+00  0.00000000E+00  4.04462873E+00  4.65267622E+00
  0.00000000E+00  2.79141194E+00  4.65267622E+00  0.00000000E+00  1.05820862E-01
 -1.80055651E+00  0.00000000E+00  3.71530086E+00  2.23015238E+00  0.00000000E+00
  6.12032253E+00  6.45323273E+00  0.00000000E+00 -9.23888925E-01  7.02511541E+00
  0.00000000E+00  4.33439868E+00  9.40659436E+00  0.00000000E+00  3.45027561E+00
  9.84708598E+00  0.00000000E+00  1.42653904E+00  6.71396977E+00  0.00000000E+00
  6.39045595E+00  1.10299749E+01  0.00000000E+00  4.73714884E+00 -2.37243918E+00
  0.00000000E+00 -1.54298674E+00 -2.06129354E+00  0.00000000E+00 -3.59904401E+00
 -4.75391814E+00  0.00000000E+00 -6.58863675E-01 -5.19440976E+00  0.00000000E+00
  1.36487290E+00 -6.37729869E+00  0.00000000E+00 -1.94573690E+00  2.37802187E+00
  0.00000000E+00 -1.25321679E+00  2.42252384E+00  0.00000000E+00 -3.32891059E+00
Force Field                                I                0
Int Atom Types                             I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
MM charges                                 R   N=          20
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
Integer atomic weights                     I   N=          20
          12          12          12          12          12           1
           1           1          12          12           1           1
           1          12           1          12           1           1
          12           1
Real atomic weights                        R   N=          20
  1.20000000E+01  1.20000000E+01  1.20000000E+01  1.20000000E+01  1.20000000E+01
  1.00782504E+00  1.00782504E+00  1.00782504E+00  1.20000000E+01  1.20000000E+01
  1.00782504E+00  1.00782504E+00  1.00782504E+00  1.20000000E+01  1.00782504E+00
  1.20000000E+01  1.00782504E+00  1.00782504E+00  1.20000000E+01  1.00782504E+00
Atom fragment info                         I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Atom residue num                           I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Nuclear spins                              I   N=          20
           0           0           0           0           0           1
           1           1           0           0           1           1
           1           0           1           0           1           1
           0           1
Nuclear ZEff                               R   N=          20
 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00
 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00
 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00
 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00
Nuclear QMom                               R   N=          20
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
Nuclear GFac                               R   N=          20
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.79284600E+00  2.79284600E+00  2.79284600E+00  0.00000000E+00  0.00000000E+00
  2.79284600E+00  2.79284600E+00  2.79284600E+00  0.00000000E+00  2.79284600E+00
  0.00000000E+00  2.79284600E+00  2.79284600E+00  0.00000000E+00  2.79284600E+00
MicOpt                                     I   N=          20
          -1          -1          -1          -1          -1          -1
          -1          -1          -1          -1          -1          -1
          -1          -1          -1          -1          -1          -1
          -1          -1
Number of contracted shells                I               30
Number of primitive shells                 I               90
Pure/Cartesian d shells                    I                0
Pure/Cartesian f shells                    I                0
Highest angular momentum                   I                1
Largest degree of contraction              I                3
Shell types                                I   N=          30
           0          -1           0          -1           0          -1
           0          -1           0          -1           0           0
           0           0          -1           0          -1           0
           0           0           0          -1           0           0
          -1           0           0           0          -1           0
Number of primitives per shell             I   N=          30
           3           3           3           3           3           3
           3           3           3           3           3           3
           3           3           3           3           3           3
           3           3           3           3           3           3
           3           3           3           3           3           3
Shell to atom map                          I   N=          30
           1           1           2           2           3           3
           4           4           5           5           6           7
           8           9           9          10          10          11
          12          13          14          14          15          16
          16          17          18          19          19          20
Primitive exponents                        R   N=          90
  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01
  2.22289916E-01  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00
  6.83483096E-01  2.22289916E-01  7.16168373E+01  1.30450963E+01  3.53051216E+00
  2.94124936E+00  6.83483096E-01  2.22289916E-01  7.16168373E+01  1.30450963E+01
  3.53051216E+00  2.94124936E+00  6.83483096E-01  2.22289916E-01  7.16168373E+01
  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01  2.22289916E-01
  3.42525091E+00  6.23913730E-01  1.68855404E-01  3.42525091E+00  6.23913730E-01
  1.68855404E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01  7.16168373E+01
  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01  2.22289916E-01
  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01
  2.22289916E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01  3.42525091E+00
  6.23913730E-01  1.68855404E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01
  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01
  2.22289916E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01  7.16168373E+01
  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01  2.22289916E-01
  3.42525091E+00  6.23913730E-01  1.68855404E-01  3.42525091E+00  6.23913730E-01
  1.68855404E-01  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00
  6.83483096E-01  2.22289916E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01
Contraction coefficients                   R   N=          90
  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01
  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02
  3.99512826E-01  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01
 -9.99672292E-02  3.99512826E-01  7.00115469E-01  1.54328967E-01  5.35328142E-01
  4.44634542E-01 -9.99672292E-02  3.99512826E-01  7.00115469E-01  1.54328967E-01
  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01  7.00115469E-01
  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01
  4.44634542E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01
  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01  7.00115469E-01
  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01
  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01
  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01
  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01
  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01
  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01  7.00115469E-01
  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01
  4.44634542E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02
  3.99512826E-01  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01
P(S=P) Contraction coefficients            R   N=          90
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01
  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01
  6.07683719E-01  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.55916275E-01  6.07683719E-01  3.91957393E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.55916275E-01  6.07683719E-01  3.91957393E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01  3.91957393E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01  3.91957393E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01
  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01
  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01  3.91957393E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01
  6.07683719E-01  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
Coordinates of each shell                  R   N=          90
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.68559108E+00  0.00000000E+00
  0.00000000E+00  2.68559108E+00  2.27465436E+00  0.00000000E+00  4.04462873E+00
  2.27465436E+00  0.00000000E+00  4.04462873E+00  4.65267622E+00  0.00000000E+00
  2.79141194E+00  4.65267622E+00  0.00000000E+00  2.79141194E+00  4.65267622E+00
  0.00000000E+00  1.05820862E-01  4.65267622E+00  0.00000000E+00  1.05820862E-01
 -1.80055651E+00  0.00000000E+00  3.71530086E+00  2.23015238E+00  0.00000000E+00
  6.12032253E+00  6.45323273E+00  0.00000000E+00 -9.23888925E-01  7.02511541E+00
  0.00000000E+00  4.33439868E+00  7.02511541E+00  0.00000000E+00  4.33439868E+00
  9.40659436E+00  0.00000000E+00  3.45027561E+00  9.40659436E+00  0.00000000E+00
  3.45027561E+00  9.84708598E+00  0.00000000E+00  1.42653904E+00  6.71396977E+00
  0.00000000E+00  6.39045595E+00  1.10299749E+01  0.00000000E+00  4.73714884E+00
 -2.37243918E+00  0.00000000E+00 -1.54298674E+00 -2.37243918E+00  0.00000000E+00
 -1.54298674E+00 -2.06129354E+00  0.00000000E+00 -3.59904401E+00 -4.75391814E+00
  0.00000000E+00 -6.58863675E-01 -4.75391814E+00  0.00000000E+00 -6.58863675E-01
 -5.19440976E+00  0.00000000E+00  1.36487290E+00 -6.37729869E+00  0.00000000E+00
 -1.94573690E+00  2.37802187E+00  0.00000000E+00 -1.25321679E+00  2.37802187E+00
  0.00000000E+00 -1.25321679E+00  2.42252384E+00  0.00000000E+00 -3.32891059E+00
Constraint Structure                       R   N=          60
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.68559108E+00  2.27465436E+00  0.00000000E+00  4.04462873E+00  4.65267622E+00
  0.00000000E+00  2.79141194E+00  4.65267622E+00  0.00000000E+00  1.05820862E-01
 -1.80055651E+00  0.00000000E+00  3.71530086E+00  2.23015238E+00  0.00000000E+00
  6.12032253E+00  6.45323273E+00  0.00000000E+00 -9.23888925E-01  7.02511541E+00
  0.00000000E+00  4.33439868E+00  9.40659436E+00  0.00000000E+00  3.45027561E+00
  9.84708598E+00  0.00000000E+00  1.42653904E+00  6.71396977E+00  0.00000000E+00
  6.39045595E+00  1.10299749E+01  0.00000000E+00  4.73714884E+00 -2.37243918E+00
  0.00000000E+00 -1.54298674E+00 -2.06129354E+00  0.00000000E+00 -3.59904401E+00
 -4.75391814E+00  0.00000000E+00 -6.58863675E-01 -5.19440976E+00  0.00000000E+00
  1.36487290E+00 -6.37729869E+00  0.00000000E+00 -1.94573690E+00  2.37802187E+00
  0.00000000E+00 -1.25321679E+00  2.42252384E+00  0.00000000E+00 -3.32891059E+00
Num ILSW                                   I              100
ILSW                                       I   N=         100
           1           0           0           0           2           0
           0           0           0           0         402          -1
           0           0           0           0           0           0
           0           0           0           0           0           0
           1           1           0           0           0           0
           0           0      100000           0          -1           0
           0           0           0           0           0           0
           0           0           0           1           0           0
           0           0           1           0           0           0
           0           0           4          40           0           0
           0           0           5           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
Num RLSW                                   I               40
RLSW                                       R   N=          40
  8.00000000E-01  7.20000000E-01  1.00000000E+00  8.10000000E-01  2.00000000E-01
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00  1.00000000E+00
MxBond                                     I                3
NBond                                      I   N=          20
           3           3           3           3           3           1
           1           1           3           3           1           1
           1           3           1           3           1           1
           3           1
IBond                                      I   N=          60
           2          14          19           1           3           6
           2           4           7           3           5           9
           4           8          19           2           0           0
           3           0           0           5           0           0
           4          10          12           9          11          13
          10           0           0           9           0           0
          10           0           0           1          15          16
          14           0           0          14          17          18
          16           0           0          16           0           0
           1           5          20          19           0           0
RBond                                      R   N=          60
  1.50000000E+00  1.00000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00
  1.00000000E+00  1.50000000E+00  1.50000000E+00  1.00000000E+00  1.50000000E+00
  1.50000000E+00  1.00000000E+00  1.50000000E+00  1.00000000E+00  1.50000000E+00
  1.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00
  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00
  2.00000000E+00  1.00000000E+00  2.00000000E+00  1.00000000E+00  1.00000000E+00
  1.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00
  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00
  1.00000000E+00  2.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  2.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  0.00000000E+00
  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00  1.50000000E+00
  1.50000000E+00  1.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
Virial Ratio                               R      2.019175283258897E+00
SCF Energy                                 R     -3.820813952041232E+02
Total Energy                               R     -3.820813952041232E+02
S**2                                       R      7.778026877383724E-01
S**2 after annihilation                    R      7.503851324673467E-01
RMS Density                                R      4.176746039771960E-09
External E-field                           R   N=          35
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
IOpCl                                      I                1
IROHF                                      I                0
Alpha Orbital Energies                     R   N=          60
 -1.02535660E+01 -1.02535166E+01 -1.02192941E+01 -1.02192560E+01 -1.02179239E+01
 -1.02178284E+01 -1.02177340E+01 -1.02177235E+01 -1.02153857E+01 -1.02153855E+01
 -1.02076493E+00 -9.61926553E-01 -9.21663734E-01 -8.99044031E-01 -8.76871815E-01
 -7.87250483E-01 -7.59615630E-01 -7.22747171E-01 -7.03794480E-01 -6.50312255E-01
 -6.35119541E-01 -6.03744245E-01 -5.96032111E-01 -5.87919755E-01 -5.68380970E-01
 -5.52429438E-01 -5.37362976E-01 -5.33636194E-01 -5.01196489E-01 -4.92965528E-01
 -4.82686713E-01 -4.73665496E-01 -4.17974755E-01 -3.94197621E-01 -3.69758157E-01
 -1.77496292E-01 -1.11271277E-01 -9.44442350E-02 -2.95950349E-02  6.02060142E-02
  1.39511273E-01  1.49073100E-01  1.79249784E-01  1.96608944E-01  2.15435072E-01
  2.21026837E-01  2.39898799E-01  2.41558665E-01  2.62126688E-01  2.85275320E-01
  3.20504873E-01  3.43758466E-01  3.79612237E-01  3.98967860E-01  4.25567698E-01
  4.38146997E-01  4.77676223E-01  5.05986883E-01  5.68199641E-01  5.82030024E-01
Beta Orbital Energies                      R   N=          60
 -1.02505898E+01 -1.02505448E+01 -1.02189888E+01 -1.02189545E+01 -1.02185799E+01
 -1.02185795E+01 -1.02176974E+01 -1.02175914E+01 -1.02109190E+01 -1.02109190E+01
 -1.01471233E+00 -9.54491538E-01 -9.13794391E-01 -8.97399818E-01 -8.64672425E-01
 -7.81937032E-01 -7.55562778E-01 -7.18835567E-01 -7.00667413E-01 -6.48112775E-01
 -6.33051572E-01 -6.01003584E-01 -5.93244919E-01 -5.85021977E-01 -5.67658413E-01
 -5.49489504E-01 -5.35407490E-01 -5.17365125E-01 -4.99578471E-01 -4.91467624E-01
 -4.81111783E-01 -4.50850555E-01 -3.91016868E-01 -3.88816504E-01 -3.00528573E-01
 -1.47048492E-01 -1.03160905E-01 -7.37198310E-02 -8.23471466E-03  7.63873889E-02
  1.41941466E-01  1.50963134E-01  1.81105387E-01  1.98118484E-01  2.21057598E-01
  2.26381446E-01  2.42933336E-01  2.46582401E-01  2.69280460E-01  2.90462215E-01
  3.24234711E-01  3.47229942E-01  3.81088258E-01  4.01111693E-01  4.29896303E-01
  4.40712142E-01  4.81463455E-01  5.11388521E-01  5.71921477E-01  5.85193808E-01
Alpha MO coefficients                      R   N=        3600
  7.00266477E-01  3.12770980E-02  9.39662630E-04  5.84528769E-17  4.33597213E-04
 -7.29279410E-03 -7.10548530E-03 -2.23699924E-04 -4.10793789E-16  4.42783668E-03
  7.01594688E-03  7.12387539E-03  3.82343818E-03  1.23983466E-16 -2.27879761E-03
 -7.00266500E-01 -3.12770990E-02  9.39662654E-04 -2.02948453E-16  4.33597222E-04
  7.29279436E-03  7.10548552E-03 -2.23699921E-04 -6.05740940E-17  4.42783683E-03
  2.16993539E-04 -2.23313533E-04 -2.16993543E-04  8.88600399E-03  5.88161999E-03
 -3.37792839E-03  3.48526925E-16 -2.28731218E-03 -3.56815690E-05 -2.73251043E-04
  1.45059310E-04  5.95389693E-16  1.46846696E-04  1.39994286E-04 -1.53306834E-04
  2.41162898E-05 -8.88600369E-03 -5.88161979E-03 -3.37792828E-03 -1.62108283E-16
 -2.28731210E-03  1.53306828E-04  3.56815673E-05  2.73251033E-04  1.45059305E-04
  5.42293193E-16  1.46846691E-04 -1.39994281E-04 -2.41162890E-05 -7.01594663E-03
 -7.12387517E-03  3.82343805E-03 -3.52034585E-16 -2.27879755E-03  2.23313529E-04
  7.00289948E-01  3.10842550E-02  7.10243959E-04 -1.02307309E-15  2.86199346E-04
 -7.63648995E-03 -6.49382065E-03  8.23608186E-05  1.93642005E-15  4.41427739E-03
 -7.44295213E-03 -6.53328230E-03 -3.96425890E-03 -7.94468927E-16  2.03455391E-03
  7.00289924E-01  3.10842540E-02 -7.10243928E-04 -1.04178561E-15 -2.86199332E-04
 -7.63648970E-03 -6.49382041E-03 -8.23608261E-05  1.47430305E-15 -4.41427724E-03
  1.08965675E-04  1.11037690E-04  1.08965667E-04 -8.99351581E-03 -5.94240719E-03
  3.41376858E-03  7.81719621E-16  2.31021065E-03  4.27629652E-05  2.73360047E-04
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 -2.31021072E-03  1.61398832E-04  4.27629661E-05  2.73360056E-04  1.49341824E-04
  1.65288346E-16  1.49172199E-04 -1.32707966E-04 -2.32705406E-05 -7.44295236E-03
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  9.94154357E-03 -7.65837391E-03 -1.11264157E-03  2.21702473E-16 -3.84380934E-03
  6.80210758E-01  3.17843877E-02  1.99257124E-03 -1.09870635E-17  9.07664503E-06
 -1.66012732E-01 -1.39411104E-02  3.64282374E-03  2.76693421E-16  2.60093219E-03
 -9.94154377E-03  7.65837405E-03 -1.11264154E-03 -3.54816072E-16 -3.84380950E-03
 -6.80210781E-01 -3.17843888E-02  1.99257130E-03 -1.35186315E-17  9.07665374E-06
 -6.13508772E-03  1.66447123E-03  6.13508793E-03  2.09412470E-03 -1.48267217E-04
  2.36337644E-05 -6.30110644E-17  8.18048896E-05  2.94426804E-03  1.96572492E-04
 -4.43765170E-05  2.30030001E-16 -7.28543267E-05 -1.86941735E-04  2.41025871E-05
 -4.34856126E-06 -2.09412453E-03  1.48267221E-04  2.36337674E-05  1.90892135E-16
  8.18048865E-05 -2.41025869E-05 -2.94426797E-03 -1.96572488E-04 -4.43765166E-05
  1.62937483E-16 -7.28543246E-05  1.86941728E-04  4.34856117E-06  1.66012738E-01
  1.39411109E-02  3.64282387E-03 -5.35314950E-17  2.60093228E-03 -1.66447128E-03
  5.93963251E-03 -3.97393432E-03  1.06200976E-03  3.64188451E-16 -4.80887194E-03
  6.73408099E-01  3.14529601E-02  1.84591212E-03  4.27894165E-16  2.88577884E-04
 -1.91831600E-01 -1.46752497E-02  3.63714790E-03  3.83361320E-17  2.52442967E-03
  5.93963217E-03 -3.97393405E-03 -1.06200980E-03  7.44303835E-16  4.80887181E-03
  6.73408076E-01  3.14529590E-02 -1.84591205E-03  1.92361883E-16 -2.88577883E-04
 -6.13535248E-03  1.77738229E-03 -6.13535227E-03 -4.63407638E-03 -1.31199388E-04
  8.94204820E-05 -7.98816902E-16 -9.05210437E-05 -2.13342599E-03 -1.26936114E-04
  1.15873714E-05 -5.68526009E-16  6.22975920E-05  1.83934180E-04 -6.07051593E-06
  2.57007220E-06 -4.63407645E-03 -1.31199383E-04 -8.94204812E-05 -1.02276201E-16
  9.05210465E-05 -6.07051674E-06 -2.13342609E-03 -1.26936120E-04 -1.15873729E-05
  3.71043776E-16 -6.22975944E-05  1.83934187E-04  2.57007236E-06 -1.91831594E-01
 -1.46752492E-02 -3.63714778E-03 -4.38118773E-16 -2.52442958E-03  1.77738224E-03
 -5.34351876E-03  4.39943965E-03  3.98559431E-03  2.70416099E-16 -2.79160690E-03
  1.66901453E-01  8.33493586E-04 -3.49282604E-03  1.43708544E-16 -2.21749097E-03
  6.79690976E-01  2.85084356E-02  8.35636693E-04 -5.32120366E-16 -6.15499199E-04
  5.34351887E-03 -4.39943972E-03  3.98559436E-03  2.08455211E-16 -2.79160690E-03
 -1.66901450E-01 -8.33493542E-04 -3.49282600E-03 -6.73590501E-16 -2.21749095E-03
 -1.31839356E-03 -6.01262006E-03  1.31839353E-03 -3.29948573E-02 -1.32883928E-03
 -8.55125920E-05 -1.98639467E-16  9.33019458E-06  2.10184130E-03  3.95494430E-04
 -1.78108638E-04  4.27299402E-17  6.66149002E-05 -4.56639628E-05  2.54353691E-04
 -2.23534581E-05  3.29948557E-02  1.32883921E-03 -8.55125892E-05 -1.62464280E-17
  9.33019287E-06 -2.54353678E-04 -2.10184122E-03 -3.95494411E-04 -1.78108629E-04
  4.93718075E-17  6.66148961E-05  4.56639621E-05  2.23534569E-05 -6.79690968E-01
 -2.85084353E-02  8.35636680E-04  3.88108994E-16 -6.15499198E-04  6.01261999E-03
  6.99081836E-03 -5.32047217E-03 -4.62740688E-03 -1.30660240E-15  1.02808570E-04
  1.82428599E-01  2.08138777E-03 -3.29803517E-03  1.61399137E-16 -2.09087642E-03
  6.42512322E-01  2.65876744E-02  8.88643489E-04  4.03023134E-16 -1.88814655E-04
  6.99081824E-03 -5.32047209E-03  4.62740685E-03 -1.40817260E-16 -1.02808527E-04
  1.82428601E-01  2.08138776E-03  3.29803522E-03 -1.17445861E-15  2.09087645E-03
 -1.57463458E-03 -5.80576847E-03 -1.57463459E-03 -2.11476205E-01 -9.32748493E-03
 -4.16465769E-04 -6.24894862E-16  2.13295382E-04  1.33126300E-02  2.72172041E-03
 -1.26096147E-03  2.93593403E-16  5.17712201E-04 -1.40375755E-04  1.83768906E-03
 -1.81393225E-04 -2.11476202E-01 -9.32748479E-03  4.16465762E-04  7.35765431E-16
 -2.13295379E-04  1.83768904E-03  1.33126297E-02  2.72172037E-03  1.26096146E-03
 -2.56213615E-16 -5.17712194E-04 -1.40375752E-04 -1.81393222E-04  6.42512330E-01
  2.65876747E-02 -8.88643497E-04 -2.15381745E-16  1.88814663E-04 -5.80576855E-03
 -1.01955813E-02  5.31173196E-03 -3.35493963E-03 -6.60505364E-16 -2.21649185E-03
  6.20514376E-03 -2.05170660E-04 -1.08396450E-04  3.96312632E-16 -1.02725474E-04
  3.24622763E-02  1.48228822E-03  4.95344330E-05  3.41844240E-16 -7.05851472E-06
  1.01955833E-02 -5.31173309E-03 -3.35493995E-03 -3.27411053E-16 -2.21649220E-03
 -6.20513307E-03  2.05170823E-04 -1.08396247E-04  3.60515696E-16 -1.02725365E-04
  9.69879784E-05 -2.95885051E-04 -9.69880981E-05  6.97066873E-01  3.12538342E-02
  1.56128078E-03  3.01683314E-16 -6.19251916E-04 -5.96158806E-02 -9.89820220E-03
  4.43236677E-03  7.03861187E-17 -1.58275490E-03  6.61723112E-04 -6.32500664E-03
  6.78970950E-04 -6.97066769E-01 -3.12538296E-02  1.56128054E-03 -1.46750500E-16
 -6.19251826E-04  6.32500570E-03  5.96158715E-02  9.89820072E-03  4.43236611E-03
  1.13953598E-16 -1.58275467E-03 -6.61723010E-04 -6.78970848E-04 -3.24622413E-02
 -1.48228678E-03  4.95343755E-05  1.44127855E-16 -7.05852799E-06  2.95884731E-04
  1.27738975E-02 -7.02336122E-03  2.22445864E-03  7.62006146E-16  2.17550030E-03
  6.22737265E-02  9.68161447E-04 -1.18797357E-03 -1.78689437E-16 -6.28458215E-04
  2.02541203E-01  8.36275322E-03  3.38205613E-04 -1.43506807E-16  9.01359797E-05
  1.27738959E-02 -7.02336038E-03 -2.22445812E-03 -7.93675675E-16 -2.17549994E-03
  6.22737276E-02  9.68161411E-04  1.18797359E-03  1.42791178E-16  6.28458234E-04
 -7.12056603E-04 -1.85560988E-03 -7.12056589E-04  6.65010014E-01  2.98447381E-02
  1.51925556E-03  7.03917876E-16 -5.76213824E-04 -5.84745135E-02 -9.53443443E-03
  4.25376024E-03 -8.00230358E-16 -1.49816904E-03  6.53212860E-04 -6.05768224E-03
  6.56140725E-04  6.65010123E-01  2.98447430E-02 -1.51925580E-03 -2.16512237E-16
  5.76213921E-04 -6.05768323E-03 -5.84745229E-02 -9.53443599E-03 -4.25376094E-03
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  8.36275350E-03 -3.38205621E-04  2.06419384E-16 -9.01359773E-05 -1.85560993E-03
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  1.43591577E-03  7.77465713E-05 -8.76124279E-05  9.88226437E-17 -3.16607276E-05
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  1.61050824E-03  4.21451415E-04 -6.97959579E-01 -3.02878413E-02 -1.05118498E-03
  2.41811375E-16  4.07130337E-04  6.31312586E-03  6.30721421E-03 -1.43587991E-03
 -7.77459578E-05 -8.76123108E-05 -9.53291921E-17 -3.16609025E-05  2.37103647E-05
  9.10834500E-04 -2.73322929E-04  1.85283997E-04 -1.13564301E-15  1.51942836E-04
  3.82069354E-03  6.93025578E-05  5.50792654E-05 -6.45445264E-16  2.61285811E-05
  4.14554493E-03  7.09181683E-05 -1.35338282E-05 -1.49482879E-15  2.02200409E-05
  9.10827063E-04 -2.73320789E-04 -1.85282275E-04 -1.59825876E-15 -1.51941545E-04
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  3.84745837E-02  3.74218339E-02  3.84745837E-02 -4.65123666E-02  1.17995557E-01
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 -2.34053003E-02 -3.71545493E-16  3.69188630E-03  1.11298647E-02  2.03998543E-02
  7.99822288E-03 -4.65123666E-02  1.17995557E-01  2.15166308E-02  2.15870961E-16
  2.43739071E-02  2.03998543E-02 -2.27337612E-02  5.86743277E-02  2.34053003E-02
  1.30864841E-15 -3.69188630E-03  1.11298647E-02  7.99822288E-03 -9.57068471E-02
  2.39358023E-01 -1.12962533E-02 -7.17722156E-16  6.11274976E-02  3.74218339E-02
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Beta MO coefficients                       R   N=        3600
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  3.88885101E-02  3.59921889E-16 -3.20291686E-01 -1.72395815E-01 -3.23012184E-01
  2.44921956E-01 -8.71116019E-02  5.66605345E-01  6.41360462E-02 -4.33480934E-16
 -1.04731005E-01 -3.23012184E-01  2.92138781E-02 -1.83129229E-01 -3.88885101E-02
  6.94320225E-16  3.20291686E-01 -1.72395815E-01  2.44921956E-01  1.96386119E-03
 -1.62166609E-02  2.76622184E-01 -6.87348305E-16 -3.79970918E-01 -3.01507381E-01
  7.49529102E-04 -1.30571345E-02  2.75194212E-01  1.10577407E-15 -4.84761848E-01
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 -9.60658556E-02  6.45793723E-01  1.06680138E-01  3.47032554E-16  1.01849911E-01
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  4.22513532E-02 -2.93119015E-01 -3.79463754E-01 -3.93427035E-17 -3.25296909E-01
 -2.58996289E-01 -3.51064017E-01  2.58996289E-01 -2.21753678E-02  1.67226069E-01
  1.40121816E-01 -5.07123145E-16 -1.82353536E-01 -4.18989415E-03  1.48213266E-02
  4.40191159E-01  5.05965923E-16  1.46170962E-01  1.74305365E-02  1.30573239E-01
 -3.79244129E-01  2.21753678E-02 -1.67226069E-01  1.40121816E-01 -1.00280392E-15
 -1.82353536E-01 -1.30573239E-01  4.18989415E-03 -1.48213266E-02  4.40191159E-01
  9.62243327E-16  1.46170962E-01 -1.74305365E-02  3.79244129E-01  9.60658556E-02
 -6.45793723E-01  1.06680138E-01 -2.03806690E-16  1.01849911E-01  3.51064017E-01
  3.50699288E-04 -7.92243224E-03  2.77335511E-02  3.06249459E-16 -1.57680018E-01
  1.24393295E-02 -7.23541445E-02  5.29625778E-01  4.16340264E-16 -3.46027373E-01
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  3.50699288E-04 -7.92243224E-03 -2.77335511E-02  1.56454260E-15  1.57680018E-01
  1.24393295E-02 -7.23541445E-02 -5.29625778E-01  6.25710218E-16  3.46027373E-01
  5.52143971E-01 -4.96980801E-01  5.52143971E-01  4.63695657E-02 -3.17863267E-01
 -1.89077053E-01 -7.07840672E-16  5.38283725E-02 -4.33519449E-02  2.95557862E-01
 -2.51864278E-01 -7.58147400E-17 -3.43407119E-02 -1.62954604E-01  8.63649399E-02
  5.35785225E-02  4.63695657E-02 -3.17863267E-01  1.89077053E-01 -4.68696954E-16
 -5.38283725E-02  8.63649399E-02 -4.33519449E-02  2.95557862E-01  2.51864278E-01
  7.27523817E-16  3.43407119E-02 -1.62954604E-01  5.35785225E-02 -1.14013526E-02
  6.66845908E-02  3.38812897E-02 -1.51095962E-16 -5.64402320E-01 -4.96980801E-01
 -6.14976783E-02  4.26355832E-01  3.60323092E-02  1.78401210E-15 -1.99586529E-01
 -8.64490545E-02  5.93309537E-01  2.63198145E-01 -1.21269896E-15  4.95529607E-01
  4.62271308E-02 -3.13917146E-01  7.41013615E-01  1.12546463E-15  5.85317746E-02
  6.14976783E-02 -4.26355832E-01  3.60323092E-02 -8.40731525E-16 -1.99586529E-01
  8.64490545E-02 -5.93309537E-01  2.63198145E-01  8.23101441E-16  4.95529607E-01
 -2.69809914E-01  1.09428553E-01  2.69809914E-01 -5.84674057E-02  4.00101293E-01
 -6.06719010E-03 -8.05960374E-17  5.29998357E-02  1.87080808E-03 -9.45084376E-03
  1.91367841E-01 -5.17896837E-17 -1.60431913E-01 -1.89046604E-01 -2.22970626E-01
 -2.73533229E-02  5.84674057E-02 -4.00101293E-01 -6.06719010E-03 -1.15624100E-15
  5.29998357E-02  2.22970626E-01 -1.87080808E-03  9.45084375E-03  1.91367841E-01
  7.79856673E-16 -1.60431913E-01  1.89046604E-01  2.73533229E-02 -4.62271308E-02
  3.13917146E-01  7.41013615E-01 -1.26636932E-15  5.85317746E-02 -1.09428553E-01
 -8.06856146E-02  5.50068667E-01 -9.66548739E-02 -1.69383451E-16  1.70815238E-01
  3.58634652E-02 -2.40674547E-01 -8.43796351E-03 -3.31999242E-16  3.53928119E-01
  2.38351632E-03 -2.69562724E-02  1.25552373E-01  2.20765197E-16 -2.16165011E-01
  8.06856146E-02 -5.50068667E-01 -9.66548740E-02 -9.44076220E-17  1.70815238E-01
 -3.58634652E-02  2.40674547E-01 -8.43796352E-03 -2.84799371E-16  3.53928119E-01
 -6.00474617E-03  1.39750352E-01  6.00474617E-03  3.13102493E-02 -2.31125133E-01
 -3.11837927E-01  1.23351841E-16 -4.71837297E-01 -2.07486113E-02  1.44744383E-01
  3.34346701E-02 -1.90837230E-16  6.03946312E-01  3.83198833E-01  3.89902085E-01
 -3.73601303E-01 -3.13102493E-02  2.31125133E-01 -3.11837927E-01  1.25432779E-16
 -4.71837297E-01 -3.89902085E-01  2.07486113E-02 -1.44744383E-01  3.34346701E-02
 -2.32449925E-17  6.03946312E-01 -3.83198833E-01  3.73601303E-01 -2.38351632E-03
  2.69562724E-02  1.25552373E-01  4.83395386E-16 -2.16165011E-01 -1.39750352E-01
 -1.53924295E-02  9.46434790E-02 -2.16038330E-01 -2.03114652E-16 -2.22205315E-01
  3.40051260E-02 -2.34071303E-01 -2.60345954E-01 -3.59391718E-16 -2.67475341E-01
 -2.51934936E-02  1.78920315E-01 -3.08966139E-01  4.13061562E-17 -3.59668204E-01
 -1.53924295E-02  9.46434790E-02  2.16038330E-01  1.01501960E-15  2.22205315E-01
  3.40051260E-02 -2.34071303E-01  2.60345954E-01 -7.97133738E-16  2.67475341E-01
  3.57813065E-02  2.07025862E-01  3.57813065E-02  3.60115592E-02 -2.57140339E-01
 -1.03443254E-01 -6.48902992E-16  5.62967286E-01 -3.09818092E-02  2.28799598E-01
 -4.67134442E-01  3.70738687E-17 -3.38795151E-01 -2.77312830E-01 -3.34630403E-01
  3.54715240E-01  3.60115592E-02 -2.57140339E-01  1.03443254E-01 -1.55873128E-15
 -5.62967286E-01 -3.34630403E-01 -3.09818092E-02  2.28799598E-01  4.67134442E-01
  1.19764995E-15  3.38795151E-01 -2.77312830E-01  3.54715240E-01 -2.51934936E-02
  1.78920315E-01  3.08966139E-01  3.77510901E-16  3.59668204E-01  2.07025862E-01
 -1.85117116E-02  1.18672193E-01 -4.01907866E-01 -5.35413179E-16 -2.28112220E-02
 -1.32655947E-02  9.76559113E-02  4.06049954E-01 -7.55366645E-17  1.31668518E-01
  1.85499542E-02 -1.32820121E-01  3.80587203E-01 -3.13682253E-16  2.09490589E-02
 -1.85117116E-02  1.18672193E-01  4.01907866E-01  4.61713055E-16  2.28112220E-02
 -1.32655947E-02  9.76559113E-02 -4.06049954E-01  3.72531202E-16 -1.31668518E-01
  2.01542340E-01  5.56548299E-02  2.01542340E-01 -4.15880830E-02  3.25303870E-01
  6.41402483E-01  3.44691616E-16  1.87349387E-01  4.61661230E-02 -3.45501094E-01
  3.63622473E-01 -4.48202404E-16 -5.06342856E-01 -3.00641975E-01 -1.84807875E-01
  1.52276346E-01 -4.15880830E-02  3.25303870E-01 -6.41402483E-01  1.11380247E-15
 -1.87349387E-01 -1.84807875E-01  4.61661230E-02 -3.45501094E-01 -3.63622473E-01
 -2.42860153E-16  5.06342856E-01 -3.00641975E-01  1.52276346E-01  1.85499542E-02
 -1.32820121E-01 -3.80587203E-01  1.39173534E-15 -2.09490589E-02  5.56548299E-02
  2.16759928E-02 -1.53093275E-01 -2.95530874E-01  5.62163460E-16  3.52853509E-01
  1.95982030E-02 -1.46490550E-01  1.91061182E-01 -2.34063700E-16  1.01472689E-01
  4.52859696E-02 -3.28050787E-01 -1.90829564E-01  2.96002284E-17  1.45423899E-01
 -2.16759928E-02  1.53093275E-01 -2.95530874E-01  1.82197315E-16  3.52853509E-01
 -1.95982030E-02  1.46490550E-01  1.91061182E-01 -3.14168805E-16  1.01472689E-01
  1.16548223E-01  1.11534597E-02 -1.16548223E-01 -5.97270590E-02  4.55764616E-01
  6.52263814E-01  1.76215892E-16 -4.05893020E-01  7.01399435E-02 -5.29843423E-01
  6.54168812E-01 -5.38879693E-16 -1.58421267E-01 -6.77373611E-03  1.89900991E-01
 -1.06659331E-01  5.97270590E-02 -4.55764616E-01  6.52263814E-01 -1.84947249E-16
 -4.05893020E-01 -1.89900991E-01 -7.01399435E-02  5.29843423E-01  6.54168812E-01
  4.26267298E-17 -1.58421267E-01  6.77373611E-03  1.06659331E-01 -4.52859696E-02
  3.28050787E-01 -1.90829564E-01  2.47326815E-16  1.45423899E-01 -1.11534597E-02
  5.67877998E-03 -3.73127912E-02 -2.95237888E-01 -2.15429842E-16  6.25317357E-01
  4.64565035E-03 -3.22763395E-02  2.24232383E-01  4.72480887E-17  5.56298419E-01
 -5.26045490E-03  3.71324193E-02  5.86654064E-01  8.81468121E-16 -2.21575979E-02
  5.67877997E-03 -3.73127912E-02  2.95237888E-01 -7.36033503E-16 -6.25317357E-01
  4.64565035E-03 -3.22763396E-02 -2.24232383E-01  4.88114057E-16 -5.56298419E-01
 -4.81160424E-02  9.85825488E-03 -4.81160424E-02  2.62866950E-02 -2.11526385E-01
 -4.61760300E-01 -3.34814175E-16  2.85885645E-01 -4.13319405E-02  3.23478982E-01
 -3.98655610E-01  6.60500663E-16  1.22209415E-01  3.77092745E-02 -1.68691609E-01
  5.26024490E-02  2.62866950E-02 -2.11526385E-01  4.61760300E-01 -4.52254484E-16
 -2.85885645E-01 -1.68691609E-01 -4.13319405E-02  3.23478982E-01  3.98655610E-01
  2.14384646E-17 -1.22209415E-01  3.77092745E-02  5.26024490E-02 -5.26045490E-03
  3.71324193E-02 -5.86654064E-01 -1.08990558E-16  2.21575979E-02  9.85825489E-03
  4.17290618E-02 -3.13443736E-01 -5.36761635E-01 -1.53211566E-16 -3.95580136E-01
 -5.33196672E-02  3.91613374E-01  5.43371678E-01  8.89283863E-17 -3.26010531E-01
  4.70102122E-02 -3.43013096E-01  1.54630931E-02  1.81229995E-16  6.14429490E-01
 -4.17290618E-02  3.13443736E-01 -5.36761635E-01 -2.12609015E-16 -3.95580136E-01
  5.33196672E-02 -3.91613374E-01  5.43371678E-01 -3.77869764E-17 -3.26010531E-01
  2.92727751E-01 -2.88052718E-01 -2.92727751E-01 -1.01770171E-02  5.90748261E-02
 -3.44776557E-01 -3.06786422E-16 -1.51253988E-01 -1.11871334E-02  9.39635147E-02
 -9.70207976E-02 -1.53976366E-16  2.21735024E-01  1.51489198E-01  5.33631505E-02
 -7.16044758E-02  1.01770171E-02 -5.90748261E-02 -3.44776557E-01  1.85495050E-16
 -1.51253988E-01 -5.33631505E-02  1.11871334E-02 -9.39635147E-02 -9.70207976E-02
  4.06236468E-17  2.21735024E-01 -1.51489198E-01  7.16044758E-02 -4.70102122E-02
  3.43013096E-01  1.54630931E-02 -1.00710825E-17  6.14429490E-01  2.88052718E-01
Total SCF Density                          R   N=        1830
  2.06765286E+00 -2.13208290E-01  8.69532106E-01  1.12102888E-03 -1.68643176E-02
  6.26109217E-01 -5.48702096E-16  8.27949358E-17  6.95001149E-16  6.64668038E-01
 -4.09535648E-05 -9.52582667E-03 -7.76221724E-04 -5.59352460E-16  6.20581491E-01
  2.41637608E-02 -6.27837357E-02  2.72835264E-03  1.54760890E-15 -1.11813843E-01
  2.06723024E+00 -6.21887547E-02  7.81768083E-02 -9.83384001E-03  6.34106472E-16
  2.80066029E-01 -2.06894379E-01  8.37808122E-01  1.75616881E-04  4.05664759E-03
  2.45005369E-02 -1.39645709E-15  7.17604427E-03  8.15421919E-03 -4.33271189E-02
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  8.93234798E-06 -4.22544961E-05 -8.21776071E-07  5.58589093E-16  6.28127941E-05
  1.87060195E-05 -2.53805725E-05 -7.82050061E-05 -9.69568580E-16 -5.12398038E-05
  1.06138967E-05 -3.75799903E-05  1.06593514E-04 -6.23256767E-16 -1.33236808E-04
 -2.07475248E-05  3.04832255E-05  1.70044118E-04  2.92504069E-06  1.00735974E-05
  3.53085613E-05 -1.49514210E-15  7.10384409E-06 -1.53052925E-06 -2.12654953E-05
 -5.11323853E-06 -5.51469031E-16  1.05789463E-05  6.24575663E-05 -2.57873520E-07
  1.06765284E-05 -4.34252815E-05  1.52227993E-04 -5.56907000E-05  1.12204893E-15
  1.21553446E-04 -8.85393717E-05 -7.96031590E-06 -4.11427866E-05 -7.92415021E-05
 -7.27554623E-16 -5.06810511E-05  2.88645653E-05  6.35084080E-05 -5.63201397E-05
  9.00875594E-04 -2.71600728E-03 -4.14038074E-04  8.55231216E-16  4.15156118E-04
  2.38369963E-05  1.79375907E-04 -2.25220325E-04  3.73532962E-16  5.57829331E-04
 -4.22544961E-05  1.51779536E-04 -7.18655004E-05 -2.79692089E-16 -3.03371967E-04
 -1.23635490E-04  3.72457975E-04  3.22894755E-04  8.49631293E-16  1.44377065E-04
 -1.33375310E-05 -5.42354951E-05 -7.03425688E-04  1.49685395E-17  4.02885656E-04
  9.78129946E-05 -1.48061570E-04 -8.45154382E-04 -1.16770061E-05 -5.43654459E-05
 -9.80439622E-05 -1.41847099E-15 -1.21847548E-05  1.05397011E-05  5.76236202E-05
  2.84460174E-05 -9.10899193E-16 -4.14331738E-05 -2.27364593E-04 -6.52149232E-06
 -4.67228191E-05  1.70164695E-04 -4.54338795E-04  3.41301329E-04 -2.32979667E-16
 -5.47008134E-04  4.30169339E-04  6.53646051E-05  4.37575391E-05  3.29984914E-04
  6.60750721E-16  2.34601534E-04 -6.73729753E-05 -2.57016870E-04  2.09993178E-04
 -3.99968942E-04 -4.98588272E-04  3.67913707E-04 -4.36645208E-04  2.76894104E-15
  2.51690473E-05 -1.18083607E-04  3.89028004E-04  2.97357126E-04 -3.19989663E-16
 -9.20683888E-04  8.21776072E-07  7.18655004E-05  2.88962309E-04  8.68830602E-17
  6.69716553E-05  6.82781443E-05 -5.47494254E-04  5.80999555E-04 -1.07142100E-15
  7.95017341E-04  1.00426596E-04 -9.54327033E-05  4.89856247E-04  1.30754434E-15
  7.36982961E-04 -1.48731237E-04  6.65011766E-05  5.79882438E-04 -2.74639166E-05
  1.21825121E-06 -1.91589504E-04  4.93656012E-16 -1.33268917E-04  2.21065488E-05
  4.52451301E-06  3.35136251E-05 -3.19100310E-16  9.90720954E-05 -2.87736293E-04
 -1.09856082E-04  5.76391513E-05 -1.92543113E-04  7.66845739E-04 -1.09180038E-05
 -3.34478474E-16  7.24596373E-04 -5.09818900E-04  1.24036843E-06 -2.93074864E-04
 -3.86028867E-04 -8.37937915E-16 -2.43699232E-04  7.12579980E-05  3.68513385E-04
 -6.23041165E-04  2.67461127E-03 -3.87005206E-03 -2.32304363E-16  1.37437567E-15
 -2.43106443E-16  8.94855538E-02 -1.38107917E-15 -2.78666671E-17 -1.02213795E-15
 -9.85251809E-16  2.41496854E-02 -2.35194438E-16  7.01504958E-16 -9.30481455E-16
 -2.00230683E-15 -5.57404495E-02 -1.08451141E-15  1.05732317E-15  1.08672549E-15
  1.47439310E-15 -6.85597608E-02  9.12900428E-16 -3.33414590E-16 -7.83851381E-17
  1.10998063E-15 -5.69794214E-02  3.26015586E-16 -8.59863196E-16  5.18526374E-18
 -1.42237150E-15  4.93341955E-16 -1.93245514E-15 -3.04516225E-15  6.30226872E-02
  4.93503812E-16  6.21363137E-16  4.53059454E-16  5.65444347E-17  7.66177464E-02
 -1.72108653E-18  5.78974578E-16 -3.95104129E-16  1.56098780E-16 -5.33637084E-16
 -1.69057160E-15  3.00666600E-15 -3.37904167E-02 -1.28316778E-15  5.98506772E-16
  1.11465148E-15 -5.10997351E-16 -5.38249816E-16 -7.98160764E-02 -6.09755144E-16
  1.13992496E-15  7.77154070E-16  3.82083784E-16 -5.34049676E-16  1.19325791E-15
  2.18218246E-02  2.43063035E-04  1.25564580E-05  3.20602420E-04 -9.14776399E-16
 -2.38884602E-04  1.28761643E-04 -4.71299332E-04 -8.14929886E-05  5.29629619E-16
  8.29390006E-04 -6.28127941E-05  3.03371967E-04  6.69716553E-05  8.15739338E-16
 -2.49600209E-04  6.63102548E-05 -5.17336433E-04  1.86476874E-04  4.88914042E-17
  5.25518527E-04 -1.51198887E-04  8.37659554E-04 -4.14373320E-04  1.31164336E-16
  2.50100202E-04  2.00505991E-04 -1.90219902E-04 -5.30460592E-04 -4.16868503E-05
  1.36012646E-04 -2.45865642E-04  7.23155071E-16 -1.35244272E-04  5.13129140E-06
  5.06658332E-05  1.57970112E-06 -2.17038351E-16 -2.85804519E-05 -1.71321527E-04
 -4.91018247E-05  5.21731596E-06  6.69356744E-05 -2.60795846E-04 -1.30161237E-04
  2.63152954E-16 -2.57171041E-04  3.29072520E-04  2.25319775E-05 -4.67485881E-05
  1.37271087E-04  1.88337058E-15  1.94468204E-04  2.27172722E-05 -4.73318132E-05
  4.96961135E-04 -2.22750755E-03  1.90573259E-03  2.37118885E-15 -5.92970036E-04
  1.52624403E-04 -1.03910818E-03 -1.42606606E-04  1.43034235E-15  5.91444253E-04
 -2.97713890E-05  1.51424161E-04  9.75535957E-05 -2.70485375E-16 -2.74705970E-04
  3.04832255E-05 -1.48061570E-04 -6.65011766E-05 -7.71255400E-16  1.90219902E-04
  7.59482585E-05  6.35645447E-05 -1.53215291E-04  9.97262491E-16 -1.80505752E-04
  1.61007677E-04 -8.26812403E-04  1.65965784E-04  1.17482909E-15 -7.35755581E-04
 -1.26124310E-04  9.76883039E-05  5.67373266E-04  1.21211896E-05 -1.60460625E-05
  1.49965631E-04 -3.33647250E-16  8.56425247E-05 -3.92361204E-06 -7.77394695E-06
 -6.56866111E-05  3.25713471E-16 -2.98632557E-05 -1.84092314E-05  1.59710102E-05
 -8.67225391E-06 -4.54070271E-05  3.40620562E-04  4.55674145E-04 -6.04749795E-16
  1.60543893E-05 -2.34842013E-05  1.79636762E-05 -4.39348772E-08 -2.66985026E-05
 -1.34848713E-15  7.05578775E-05 -7.29306504E-05  5.46655134E-05 -9.99950577E-05
  9.15368035E-04 -6.19829689E-04 -1.06587375E-15  6.87996341E-04 -1.29066156E-03
Anisotropic Hyperfine tensors              R   N=         120
 -1.08606736E-01 -2.89904402E-15  2.23172916E-01 -1.06687147E-03  2.26458686E-16
 -1.14566180E-01 -1.86187372E-02  8.17803709E-17  2.97271945E-02  1.17743630E-04
  5.24119692E-17 -1.11084573E-02 -9.49571440E-03  2.34627593E-15  2.41802523E-02
 -4.39596190E-03 -2.20535862E-15 -1.46845379E-02 -1.08606736E-01  1.60493055E-16
  2.23172916E-01 -1.06687147E-03 -1.05529814E-16 -1.14566180E-01 -1.86187372E-02
  2.52260211E-15  2.97271945E-02  1.17743630E-04  1.28002072E-16 -1.11084573E-02
  1.64420746E-03  2.76311762E-16 -5.04505902E-03 -3.71184969E-03 -1.58151585E-16
  3.40085157E-03 -2.04941943E-03  7.73274362E-17 -4.02734968E-03 -3.42429837E-03
  8.65708686E-17  6.07676911E-03  1.64420746E-03 -2.25905923E-16 -5.04505902E-03
 -3.71184969E-03  2.05477127E-16  3.40085157E-03  3.68988108E-02 -4.76104705E-16
 -4.53122579E-02 -4.92241847E-03 -5.31489602E-16  8.41344715E-03 -1.66133961E-01
 -2.63974631E-15  3.33840404E-01  2.16171162E-03 -1.70889117E-16 -1.67706444E-01
 -1.83735888E-02 -1.29489584E-16 -8.98403767E-03 -1.21277524E-02  1.10956460E-17
  2.73576265E-02  4.33523198E-03 -4.95833608E-17 -4.46276024E-03 -2.21711581E-03
 -5.51982894E-17  1.27528263E-04  1.17705626E-02  8.25314870E-17 -8.29468621E-03
  2.75820980E-02  1.14526658E-16 -3.47587638E-03  3.68988108E-02 -2.15393431E-17
 -4.53122579E-02 -4.92241847E-03 -1.56879978E-16  8.41344715E-03  4.33523198E-03
 -5.35884871E-17 -4.46276024E-03 -2.21711581E-03  2.69527370E-16  1.27528263E-04
 -1.66133961E-01 -3.25585278E-16  3.33840404E-01  2.16171162E-03 -2.90441458E-16
 -1.67706444E-01 -1.83735888E-02 -1.30722497E-17 -8.98403767E-03 -1.21277524E-02
 -2.28275172E-17  2.73576265E-02  1.17705626E-02  2.21972820E-16 -8.29468621E-03
  2.75820980E-02  1.70082330E-16 -3.47587638E-03 -9.49571440E-03  2.11156659E-15
  2.41802523E-02 -4.39596190E-03  4.55475258E-15 -1.46845379E-02 -2.04941943E-03
  6.70422636E-17 -4.02734968E-03 -3.42429837E-03 -5.49339685E-16  6.07676911E-03
Isotropic Hyperfine splittings             R   N=          20
  2.54252323E-02 -8.58681333E-04 -1.66957862E-03  2.54252323E-02 -8.58681333E-04
 -5.97491296E-04 -5.17644021E-04 -5.97491296E-04 -1.55723973E-02  3.91046057E-02
 -5.08565211E-03  6.75729650E-04 -5.22916660E-03 -1.55723973E-02  6.75729650E-04
  3.91046057E-02 -5.08565211E-03 -5.22916660E-03 -1.66957862E-03 -5.17644021E-04
QEq coupling tensors                       R   N=         120
  1.82495578E-02  1.11149740E-16 -2.74969158E-02 -6.04864964E-03  1.13279225E-16
  9.24735800E-03  4.52474957E-03  2.96939083E-17  7.12437196E-02 -3.07029596E-02
  1.88676165E-16 -7.57684692E-02 -8.35755371E-02 -4.96881490E-16  6.81622405E-02
  1.77313979E-02 -9.49438877E-17  1.54132966E-02  1.82495578E-02  2.53119698E-15
 -2.74969158E-02 -6.04864964E-03 -2.28732669E-16  9.24735800E-03  4.52474957E-03
 -3.54850303E-15  7.12437196E-02 -3.07029596E-02  6.18207397E-17 -7.57684692E-02
 -1.85749011E-01  3.13206797E-17  1.51641480E-01  1.82888780E-01  5.64142999E-18
  3.41075316E-02  1.36012010E-01 -3.52912801E-17  1.49457130E-01  8.77440922E-03
 -1.55968752E-17 -2.85469140E-01 -1.85749011E-01  3.55808126E-16  1.51641480E-01
  1.82888780E-01 -2.81542922E-16  3.41075316E-02 -9.33598554E-02 -8.59012759E-17
  7.50222426E-02 -4.19619987E-02  3.20765665E-15  1.83376128E-02  1.07160485E-03
 -4.90064221E-15 -7.18455716E-02  4.20345791E-02  3.54223063E-15  7.07739667E-02
  1.27269196E-01  3.33050563E-17  1.48554248E-01  8.89145048E-02 -6.00347589E-16
 -2.75823444E-01  1.23353087E-01  2.79700239E-17  1.48861974E-01  6.41696236E-02
 -9.25234699E-17 -2.72215061E-01 -1.22446484E-01  1.72554428E-17  1.45533585E-01
 -2.13539403E-01  2.65160287E-16 -2.30871003E-02 -9.33598554E-02  2.37691576E-15
  7.50222426E-02 -4.19619987E-02 -2.66187226E-16  1.83376128E-02  1.23353087E-01
  5.15696719E-17  1.48861974E-01  6.41696236E-02  1.56977698E-16 -2.72215061E-01
  1.07160485E-03 -6.03866904E-16 -7.18455716E-02  4.20345791E-02 -2.77922915E-17
  7.07739667E-02  1.27269196E-01 -9.38352927E-18  1.48554248E-01  8.89145048E-02
 -8.17226116E-17 -2.75823444E-01 -1.22446484E-01  2.67935798E-16  1.45533585E-01
 -2.13539403E-01  2.48332521E-16 -2.30871003E-02 -8.35755371E-02  1.51776153E-16
  6.81622405E-02  1.77313979E-02 -4.80013505E-15  1.54132966E-02  1.36012010E-01
 -2.47326779E-17  1.49457130E-01  8.77440922E-03  3.78713337E-16 -2.85469140E-01
Mulliken Charges                           R   N=          20
  5.57405090E-02 -4.08110320E-02 -3.85093864E-02  5.57405090E-02 -4.08110320E-02
  1.23202536E-01  1.27045414E-01  1.23202536E-01 -4.01653466E-02 -7.67898808E-02
  1.23964515E-01  1.24620133E-01  1.41702538E-01 -4.01653466E-02  1.24620133E-01
 -7.67898808E-02  1.23964515E-01  1.41702538E-01 -3.85093864E-02  1.27045414E-01
ONIOM Charges                              I   N=          16
           1           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
ONIOM Multiplicities                       I   N=          16
           2           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
Atom Layers                                I   N=          20
           1           1           1           1           1           1
           1           1           1           1           1           1
           1           1           1           1           1           1
           1           1
Atom Modifiers                             I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Force Field                                I                0
Int Atom Modified Types                    I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Link Atoms                                 I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Atom Modified MM Charges                   R   N=          20
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
Link Distances                             R   N=          80
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
Cartesian Gradient                         R   N=          60
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00