File: dvb_gopt.fchk

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Title Card Required                                                     
FOpt      RB3LYP                                                      STO-3G              
Number of atoms                            I               20
Info1-9                                    I   N=           9
         105          84           0           0           0         110
           2          18        -502
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               70
Number of alpha electrons                  I               35
Number of beta electrons                   I               35
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
  5.09244761E-01 -2.66467845E+00  7.53901743E-17 -2.01209005E+00 -1.73987037E+00
  7.53901743E-17 -2.50470694E+00  8.63659068E-01  7.53901743E-17 -5.09244761E-01
  2.66467845E+00  7.53901743E-17  2.01209005E+00  1.73987037E+00  7.53901743E-17
 -3.59885969E+00 -3.07571033E+00  7.53901743E-17 -4.46877190E+00  1.53666286E+00
  7.53901743E-17  3.59885969E+00  3.07571033E+00  7.53901743E-17 -1.14088771E+00
  5.42335654E+00  7.53901743E-17  5.09244761E-01  7.35472343E+00  7.53901743E-17
  2.56089280E+00  7.07138017E+00  7.53901743E-17 -3.17833859E+00  5.83926206E+00
  7.53901743E-17 -1.39895138E-01  9.32196124E+00  7.53901743E-17  1.14088771E+00
 -5.42335654E+00  7.53901743E-17  3.17833859E+00 -5.83926206E+00  7.53901743E-17
 -5.09244761E-01 -7.35472343E+00  7.53901743E-17 -2.56089280E+00 -7.07138017E+00
  7.53901743E-17  1.39895138E-01 -9.32196124E+00  7.53901743E-17  2.50470694E+00
 -8.63659068E-01  7.53901743E-17  4.46877190E+00 -1.53666286E+00  7.53901743E-17
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
  5.09244761E-01 -2.66467845E+00 -1.97215226E-31  5.09244761E-01 -2.66467845E+00
 -1.97215226E-31 -2.01209005E+00 -1.73987037E+00 -1.97215226E-31 -2.01209005E+00
 -1.73987037E+00 -1.97215226E-31 -2.50470694E+00  8.63659068E-01  0.00000000E+00
 -2.50470694E+00  8.63659068E-01  0.00000000E+00 -5.09244761E-01  2.66467845E+00
 -1.97215226E-31 -5.09244761E-01  2.66467845E+00 -1.97215226E-31  2.01209005E+00
  1.73987037E+00 -1.47911420E-31  2.01209005E+00  1.73987037E+00 -1.47911420E-31
 -3.59885969E+00 -3.07571033E+00 -2.95822839E-31 -4.46877190E+00  1.53666286E+00
 -1.97215226E-31  3.59885969E+00  3.07571033E+00 -9.86076132E-32 -1.14088771E+00
  5.42335654E+00  2.95822839E-31 -1.14088771E+00  5.42335654E+00  2.95822839E-31
  5.09244761E-01  7.35472343E+00  9.86076132E-31  5.09244761E-01  7.35472343E+00
  9.86076132E-31  2.56089280E+00  7.07138017E+00  2.21867130E-31 -3.17833859E+00
  5.83926206E+00 -1.97215226E-31 -1.39895138E-01  9.32196124E+00  3.94430453E-31
  1.14088771E+00 -5.42335654E+00  7.88860905E-31  1.14088771E+00 -5.42335654E+00
  7.88860905E-31  3.17833859E+00 -5.83926206E+00  7.88860905E-31 -5.09244761E-01
 -7.35472343E+00  1.18329136E-30 -5.09244761E-01 -7.35472343E+00  1.18329136E-30
 -2.56089280E+00 -7.07138017E+00  8.01186857E-31  1.39895138E-01 -9.32196124E+00
  5.91645679E-31  2.50470694E+00 -8.63659068E-01  0.00000000E+00  2.50470694E+00
 -8.63659068E-01  0.00000000E+00  4.46877190E+00 -1.53666286E+00  5.91645679E-31
Constraint Structure                       R   N=          60
  2.27837862E+00  1.27913891E+00 -4.93038066E-32  4.15825081E-03  2.59938439E+00
 -7.39557099E-32 -2.27837862E+00  1.30256090E+00  1.97215226E-31 -2.27837862E+00
 -1.27913891E+00  1.47911420E-31 -4.15825081E-03 -2.59938439E+00  1.47911420E-31
  1.27181648E-02  4.66846098E+00  4.93038066E-32 -4.06377772E+00  2.35225446E+00
  1.97215226E-31 -1.27181648E-02 -4.66846098E+00  4.43734259E-31 -4.71070576E+00
 -2.68193396E+00  3.45126646E-31 -4.87130733E+00 -5.21460905E+00  4.93038066E-31
 -3.12625883E+00 -6.35641267E+00 -1.72563323E-31 -6.42088341E+00 -1.50595785E+00
  2.95822839E-31 -6.64467802E+00 -6.18603509E+00  1.47911420E-31  4.71070576E+00
  2.68193396E+00 -4.43734259E-31  6.42088341E+00  1.50595785E+00 -9.86076132E-32
  4.87130733E+00  5.21460905E+00 -3.45126646E-31  3.12625883E+00  6.35641267E+00
 -1.72563323E-31  6.64467802E+00  6.18603509E+00 -6.40949485E-31  2.27837862E+00
 -1.30256090E+00  9.86076132E-32  4.06377772E+00 -2.35225446E+00  2.95822839E-31
Num ILSW                                   I              100
ILSW                                       I   N=         100
           0           0           0           0           2           0
           0           0           0           0         402          -1
           0           0           0           0           0           0
           0           0           0           0           1           0
           1           0           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  2.00000000E+00  1.50000000E+00  1.50000000E+00
  1.00000000E+00  1.50000000E+00  2.00000000E+00  1.00000000E+00  2.00000000E+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  2.00000000E+00
  1.50000000E+00  1.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
Virial Ratio                               R      2.017190277373639E+00
SCF Energy                                 R     -3.823082665797068E+02
Total Energy                               R     -3.823082665797068E+02
RMS Force                                  R      1.617096839658764E-05
RMS Density                                R      5.738610654778848E-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                0
IROHF                                      I                0
Alpha Orbital Energies                     R   N=          60
 -1.00202096E+01 -1.00201622E+01 -1.00081156E+01 -1.00081147E+01 -1.00067891E+01
 -1.00067846E+01 -1.00060521E+01 -1.00059144E+01 -9.99233024E+00 -9.99233016E+00
 -8.09506044E-01 -7.53985781E-01 -7.17965521E-01 -6.99781044E-01 -6.67505471E-01
 -5.88691333E-01 -5.58922454E-01 -5.31666692E-01 -5.10168323E-01 -4.57444502E-01
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 -2.87458000E-01 -2.63546335E-01 -2.12447423E-01 -1.95050013E-01 -1.53084131E-01
  3.74216964E-02  9.03642882E-02  1.10612300E-01  1.82203538E-01  2.72526471E-01
  3.32229756E-01  3.40727290E-01  3.79364487E-01  3.81454153E-01  4.10968736E-01
  4.11951170E-01  4.26761938E-01  4.39639582E-01  4.52761850E-01  4.78263018E-01
  5.26242422E-01  5.45823720E-01  5.76012319E-01  5.99439506E-01  6.24983049E-01
  6.39713227E-01  6.82794774E-01  7.17243888E-01  7.79557628E-01  7.94578935E-01
Alpha MO coefficients                      R   N=        3600
  6.99293897E-01  3.15673155E-02 -5.32799692E-05  9.12426380E-04  0.00000000E+00
 -1.91484619E-02 -7.71298502E-03 -4.20385026E-03  1.23238119E-03  0.00000000E+00
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  1.91484619E-02  7.71298502E-03 -4.20385026E-03  1.23238119E-03  0.00000000E+00
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  1.00511804E-03 -3.94792679E-03  0.00000000E+00 -1.80415637E-04 -4.74536817E-04
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  2.87434460E-05 -2.74414119E-02 -6.72591807E-03  1.00511804E-03 -3.94792679E-03
  0.00000000E+00  3.25994912E-04  1.80415637E-04  4.74536817E-04 -1.13129220E-05
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  1.05789933E-01  1.82009455E-02 -1.05789933E-01 -6.13986361E-02  4.65575744E-01
  5.97565945E-01  4.77427461E-01  0.00000000E+00  7.10375316E-02 -5.36144032E-01
  3.80187372E-01  5.50043807E-01  0.00000000E+00 -1.13298233E-02  1.73736273E-01
 -9.36250471E-02  6.13986361E-02 -4.65575744E-01  5.97565945E-01  4.77427461E-01
  0.00000000E+00 -1.73736273E-01 -7.10375316E-02  5.36144032E-01  3.80187372E-01
  5.50043807E-01  0.00000000E+00  1.13298233E-02  9.36250471E-02 -4.64032315E-02
  3.35440181E-01 -1.96276331E-01 -1.32429840E-01  0.00000000E+00 -1.82009455E-02
 -4.98603972E-03  3.29875628E-02  7.00281422E-01  6.58835131E-02  0.00000000E+00
 -7.07889824E-03  4.80599659E-02  4.46424694E-01 -4.02630301E-01  0.00000000E+00
  7.08465511E-03 -4.89766707E-02 -2.24625010E-01 -5.41564951E-01  0.00000000E+00
 -4.98603972E-03  3.29875628E-02 -7.00281422E-01 -6.58835131E-02  0.00000000E+00
 -7.07889824E-03  4.80599659E-02 -4.46424694E-01  4.02630301E-01  0.00000000E+00
  4.17408338E-02 -6.60451545E-03  4.17408338E-02 -2.70662303E-02  2.15366473E-01
  4.21070826E-01  3.30643569E-01  0.00000000E+00  4.14809199E-02 -3.24470681E-01
  2.47417581E-01  3.24877684E-01  0.00000000E+00 -3.39923183E-02  1.58361508E-01
 -4.71837607E-02 -2.70662303E-02  2.15366473E-01 -4.21070826E-01 -3.30643569E-01
  0.00000000E+00  1.58361508E-01  4.14809199E-02 -3.24470681E-01 -2.47417581E-01
 -3.24877684E-01  0.00000000E+00 -3.39923183E-02 -4.71837607E-02  7.08465511E-03
 -4.89766707E-02  2.24625010E-01  5.41564951E-01  0.00000000E+00 -6.60451545E-03
 -4.43898877E-02  3.30318535E-01 -1.86526962E-01  6.53443573E-01  0.00000000E+00
  5.72774732E-02 -4.18029209E-01 -4.91926919E-01 -4.00912615E-01  0.00000000E+00
 -5.13601035E-02  3.72352660E-01  5.71785370E-01 -2.27208500E-01  0.00000000E+00
  4.43898877E-02 -3.30318535E-01 -1.86526962E-01  6.53443573E-01  0.00000000E+00
 -5.72774732E-02  4.18029209E-01 -4.91926919E-01 -4.00912615E-01  0.00000000E+00
 -2.75589766E-01  2.69652210E-01  2.75589766E-01  1.25429787E-02 -7.68420474E-02
 -2.55404955E-02  3.62507891E-01  0.00000000E+00  1.01194233E-02 -8.59140163E-02
  2.20128072E-01  1.10045822E-02  0.00000000E+00 -1.35640032E-01 -4.54920963E-02
  6.41796983E-02 -1.25429787E-02  7.68420474E-02 -2.55404955E-02  3.62507891E-01
  0.00000000E+00  4.54920963E-02 -1.01194233E-02  8.59140163E-02  2.20128072E-01
  1.10045822E-02  0.00000000E+00  1.35640032E-01 -6.41796983E-02  5.13601035E-02
 -3.72352660E-01  5.71785370E-01 -2.27208500E-01  0.00000000E+00 -2.69652210E-01
Total SCF Density                          R   N=        1830
  2.06611640E+00 -2.06251558E-01  8.42029629E-01  2.34886730E-04  3.43908281E-03
  6.03781126E-01  1.23086381E-03 -1.89620148E-02  2.97003963E-03  5.96752157E-01
  1.51715678E-35 -2.33724877E-34  3.66085649E-35  7.35553824E-33  7.72475787E-01
  2.48336212E-02 -6.53068049E-02  1.06999966E-01 -3.58492970E-02 -4.41876701E-34
  2.06661314E+00 -6.58599446E-02  9.14669220E-02 -2.74318979E-01  8.82379516E-02
  0.00000000E+00 -2.04098836E-01  8.26293955E-01 -1.05425296E-01  2.70565465E-01
 -4.15154340E-01  1.46401005E-01  0.00000000E+00  3.89018728E-03 -1.94816352E-02
  6.12008066E-01  3.97145847E-02 -9.75468431E-02  1.59240853E-01 -2.71519621E-02
  4.07793213E-32  3.39353540E-03 -2.02685527E-02  1.28872724E-02  6.08183848E-01
  4.89520051E-34 -1.20235767E-33  1.96279506E-33 -3.34673772E-34  4.72630227E-01
  4.18285532E-35 -2.49829200E-34  1.58847897E-34  7.49644470E-33  7.98970651E-01
 -4.63727059E-03  1.44030171E-02 -1.57546569E-02  1.46948833E-02  1.81128420E-34
  2.54938660E-02 -6.67354725E-02  1.85532306E-02 -1.14066055E-01 -1.40597268E-33
  2.06693263E+00  1.40854585E-02 -3.45972378E-02  5.16967958E-02 -5.92080501E-02
  0.00000000E+00 -6.66221378E-02  8.88118905E-02 -3.81074707E-02  2.90673694E-01
  0.00000000E+00 -2.05642448E-01  8.32475768E-01  1.41757608E-02 -5.97724846E-02
  4.94237080E-02 -1.72031525E-02  0.00000000E+00 -2.42969887E-02  7.04016565E-02
  4.14369810E-03  8.82692274E-02  0.00000000E+00  4.46938601E-03 -2.41093641E-02
  6.16342861E-01 -1.97395434E-02  6.83461147E-02 -5.87798939E-02  5.54121676E-02
 -4.86719442E-33  1.13367799E-01 -2.86367979E-01  8.76380720E-02 -4.46038629E-01
  4.57920179E-32 -2.70449857E-03  1.62561663E-02 -7.84876010E-03  6.02490899E-01
 -2.43308658E-34  8.42430905E-34 -7.24518130E-34  6.83007699E-34 -5.64105319E-02
  1.39736601E-33 -3.52975786E-33  1.08022264E-33 -5.49785058E-33  5.30727122E-01
 -3.33355186E-35  2.00372719E-34 -9.67434375E-35  7.42627369E-33  7.98965815E-01
 -4.16955520E-03  1.46330833E-02 -2.39801497E-03  1.23072742E-02  1.51698867E-34
 -4.52360863E-03  1.36114428E-02  6.21078299E-03  2.30889989E-02  2.84593884E-34
  2.45985508E-02 -6.51833924E-02 -8.36805066E-02 -7.47631988E-02 -9.21527573E-34
  2.06611640E+00  1.46330833E-02 -5.09726900E-02  9.36124667E-03 -4.61067044E-02
 -2.84154504E-34  1.38462411E-02 -3.27533091E-02 -3.14529310E-02 -8.31044877E-02
 -5.12170948E-34 -6.49531043E-02  9.09778625E-02  2.19397914E-01  1.87042088E-01
  1.15273586E-33 -2.06251558E-01  8.42029629E-01  2.39801497E-03 -9.36124667E-03
 -5.46299302E-02 -1.82490474E-02 -1.12468438E-34 -9.08636029E-03  2.56810308E-02
  2.49530766E-02  4.62047437E-02  2.84758718E-34  8.53606491E-02 -2.20203396E-01
 -2.56686784E-01 -2.47953798E-01 -1.52813326E-33 -2.34886730E-04 -3.43908281E-03
  6.03781126E-01 -1.23072742E-02  4.61067044E-02 -1.82490474E-02  3.88720751E-02
 -1.33694060E-32 -1.99352809E-02  7.52830264E-02  6.14144933E-03  8.34512962E-02
 -2.01442355E-33  7.46328681E-02 -1.90540767E-01 -2.40143564E-01 -1.91165372E-01
  1.91601562E-32 -1.23086381E-03  1.89620148E-02  2.97003963E-03  5.96752157E-01
 -1.51698867E-34  2.84154504E-34 -1.12468438E-34 -1.33694060E-32 -3.15454603E-01
 -2.45721309E-34  4.63967471E-34  3.78496038E-35 -2.01442355E-33 -5.86157435E-02
  9.19921123E-34 -1.17429814E-33 -1.47999898E-33  1.91601562E-32  4.71439780E-01
 -1.51715678E-35  2.33724877E-34  3.66085649E-35  7.35553824E-33  7.72475787E-01
 -4.52360863E-03  1.38462411E-02  9.08636029E-03  1.99352809E-02  2.45721309E-34
 -4.15780056E-03  1.42216094E-02  9.11272916E-03  7.58799337E-03  9.35292394E-35
 -5.16349358E-03  1.75476764E-02  2.26334885E-02  7.49211151E-03  9.23474042E-35
  2.48336212E-02 -6.53068049E-02 -1.06999966E-01  3.58492970E-02  4.41876701E-34
  2.06661314E+00  1.36114428E-02 -3.27533091E-02 -2.56810308E-02 -7.52830264E-02
 -4.63967471E-34  1.42216094E-02 -4.77857548E-02 -3.40715836E-02 -2.71992642E-02
 -1.67628408E-34  1.76234595E-02 -5.05178543E-02 -8.89670070E-02 -2.23878440E-02
 -1.37975741E-34 -6.58599446E-02  9.14669220E-02  2.74318979E-01 -8.82379516E-02
  0.00000000E+00 -2.04098836E-01  8.26293955E-01 -6.21078299E-03  3.14529310E-02
  2.49530766E-02  6.14144933E-03  3.78496038E-35 -9.11272916E-03  3.40715836E-02
  8.12980549E-04  4.34118778E-02  2.67546353E-34 -2.42053993E-02  9.25950794E-02
  8.94458379E-02  4.32091186E-02  2.66296754E-34  1.05425296E-01 -2.70565465E-01
 -4.15154340E-01  1.46401005E-01  0.00000000E+00 -3.89018728E-03  1.94816352E-02
  6.12008066E-01 -2.30889989E-02  8.31044877E-02  4.62047437E-02  8.34512962E-02
 -2.01442355E-33 -7.58799337E-03  2.71992642E-02  4.34118778E-02 -1.10084221E-02
 -1.38995169E-32 -1.67740400E-03  1.33077395E-02 -1.05131164E-02  1.26448334E-02
 -2.07487057E-33 -3.97145847E-02  9.75468431E-02  1.59240853E-01 -2.71519621E-02
  4.07793213E-32 -3.39353540E-03  2.02685527E-02  1.28872724E-02  6.08183848E-01
 -2.84593884E-34  5.12170948E-34  2.84758718E-34 -2.01442355E-33 -5.86157435E-02
 -9.35292394E-35  1.67628408E-34  2.67546353E-34 -1.38995169E-32 -3.20616734E-01
 -2.06756006E-35  8.20152767E-35 -6.47920819E-35 -2.07487057E-33 -4.99016903E-02
 -4.89520051E-34  1.20235767E-33  1.96279506E-33 -3.34673772E-34  4.72630227E-01
 -4.18285532E-35  2.49829200E-34  1.58847897E-34  7.49644470E-33  7.98970651E-01
  2.61115370E-02 -9.73974806E-02  1.30460307E-01  1.28259128E-02  1.58091581E-34
 -1.13958058E-01  2.87389643E-01 -4.19990361E-01 -3.53500513E-01 -4.35723022E-33
  2.81952746E-02 -1.04059602E-01  3.49200837E-02  1.19580408E-01  1.47394232E-33
 -1.81816839E-02  7.03203471E-02 -7.29349628E-02 -6.70288552E-02 -8.26194428E-34
 -2.18794993E-03  7.31745715E-03 -2.66020733E-03 -6.58885612E-03 -8.12139219E-35
  5.86984953E-01 -1.83891160E-02  7.07534419E-02 -9.23707080E-02  3.45757094E-02
  4.26178522E-34  2.83695476E-02 -1.04621295E-01  7.73218541E-02 -9.80274503E-02
 -1.20828161E-33 -1.13774812E-01  2.87587845E-01 -5.20609600E-01  1.76108276E-01
  2.17070210E-33  2.67758696E-02 -1.00858522E-01  1.26968145E-01  3.78531289E-02
  4.66575837E-34 -1.80032199E-02  6.85476749E-02 -9.08517146E-02  2.74859987E-02
  3.38791091E-34 -7.49449421E-02  5.88889292E-01 -1.81816839E-02  7.03203471E-02
  7.29349628E-02  6.70288552E-02  8.26194428E-34 -2.18794993E-03  7.31745715E-03
  2.66020733E-03  6.58885612E-03  8.12139219E-35 -1.81622572E-02  6.93029467E-02
  7.51693674E-02  6.02811386E-02  7.43022400E-34  2.61115370E-02 -9.73974806E-02
 -1.30460307E-01 -1.28259128E-02 -1.58091581E-34 -1.13958058E-01  2.87389643E-01
  4.19990361E-01  3.53500513E-01  4.35723022E-33  1.86251782E-02 -4.78999944E-02
  5.86984953E-01  6.16925289E-05 -3.28450588E-05 -5.27952408E-04 -7.88011619E-04
 -9.71299311E-36  3.31156157E-03 -1.23408655E-02  2.52966742E-03 -1.63743638E-02
 -2.01829616E-34 -5.96857203E-03  2.15567871E-02  3.72064818E-03  2.38265459E-02
  2.93684852E-34  2.16406073E-02 -5.94307937E-02  2.19986414E-02 -1.03358986E-01
 -1.27399787E-33 -5.00989684E-03  1.66968977E-02 -1.38689147E-02  1.78046712E-02
  2.19459517E-34  6.04108964E-03  1.47319633E-02  1.13353810E-02  2.06713955E+00
  6.06384886E-04 -2.86384367E-03  2.59946408E-03 -2.99183598E-04  0.00000000E+00
 -1.32230767E-02  4.64911421E-02 -9.92427588E-03  6.97830319E-02  0.00000000E+00
  2.31120651E-02 -7.64761925E-02 -1.21325235E-02 -1.01416299E-01 -6.25026200E-34
 -5.96543577E-02  1.00198080E-01 -5.59798122E-02  2.85745275E-01  0.00000000E+00
  1.70327371E-02 -5.11526074E-02  4.72314604E-02 -7.27638839E-02  0.00000000E+00
 -2.66430608E-02 -5.71004549E-02 -4.51352677E-02 -2.05747903E-01  8.31682614E-01
 -1.54616584E-03  6.64157846E-03 -3.82274828E-03  4.04713903E-03  0.00000000E+00
  3.29542161E-04 -3.25084348E-03  3.59121574E-03  4.56411402E-03  0.00000000E+00
 -9.32140916E-03  4.28808290E-02 -1.51099246E-02  1.02268680E-02  6.30279402E-35
 -2.95579721E-02  9.73427031E-02 -1.46516129E-02  1.30633250E-01  0.00000000E+00
  1.51823033E-02 -6.23978534E-02  4.51505408E-02 -2.77719419E-02  0.00000000E+00
 -8.50746920E-03  6.22126330E-03 -2.62595324E-02  4.40794323E-03 -3.23394295E-02
  6.24117373E-01  1.98070923E-03 -7.94813213E-03  2.31911561E-03 -7.83536304E-03
  1.13768383E-33  1.36461361E-02 -5.45311462E-02  1.15668074E-02 -6.81547319E-02
 -3.33033103E-33 -2.22962362E-02  8.52833683E-02  4.96284891E-02  8.42897610E-02
 -1.26111040E-33  1.02621707E-01 -2.83226903E-01  9.21880683E-02 -4.42596194E-01
  1.65698908E-32 -1.79521140E-02  6.43107501E-02 -6.52083338E-02  5.87446163E-02
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 -2.39363415E-02  2.24948400E-03  5.90915605E-01  2.44141263E-35 -9.79682923E-35
  2.85853069E-35 -9.65783060E-35  1.31856968E-02  1.68201613E-34 -6.72148271E-34
  1.42571909E-34 -8.40071930E-34 -3.85983646E-02 -2.74822329E-34  5.25599337E-34
  3.05859178E-34 -1.26111040E-33 -4.12738032E-02  1.26491020E-33 -3.49104111E-33
  1.13630567E-33 -5.45541928E-33  1.92044178E-01 -2.21276889E-34  7.92691196E-34
 -8.03754769E-34  7.24083300E-34 -4.70378069E-02  4.12019726E-34  6.31385638E-34
  6.21127014E-34 -2.24285477E-36 -2.95038188E-34  2.77270310E-35  7.28359717E-33
  7.86602215E-01 -3.25645439E-04  1.32238027E-03  5.29984055E-04  1.22384304E-03
  1.50850302E-35 -1.35379516E-03  5.40476705E-03 -5.08053014E-04  6.21044054E-03
  7.65495897E-35  3.35752808E-03 -1.28447204E-02 -6.54727760E-03 -1.12060738E-02
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  2.72530730E-34 -2.99099416E-03  1.02471829E-02 -8.18706559E-04  9.20401152E-03
  1.13448201E-34 -3.26975470E-03 -2.67423301E-03  4.17555759E-03  2.88793683E-02
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  1.17029301E-03 -4.55584619E-03 -2.23566757E-03 -4.63412486E-03  0.00000000E+00
  5.10916050E-03 -1.91906879E-02  7.91558001E-04 -2.48624721E-02  0.00000000E+00
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  1.30539906E-02 -3.69197813E-02 -2.82987914E-02 -7.05628963E-02  0.00000000E+00
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  1.32167003E-02  7.99460264E-03 -1.41826802E-02 -7.42006613E-02  9.24868508E-02
  2.11510154E-01  2.04860548E-01  0.00000000E+00 -2.03688069E-01  8.19141545E-01
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  8.43138251E-03 -3.33550689E-02 -1.54173412E-02 -3.11221767E-02 -1.91805223E-34
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  6.20755951E-01 -6.56744391E-04  3.38496356E-03 -1.01109672E-03  1.78837460E-03
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 -4.63727059E-03  1.44030171E-02  1.57546569E-02 -1.46948833E-02 -1.81128420E-34
  2.54938660E-02 -6.67354725E-02 -1.85532306E-02  1.14066055E-01  1.40597268E-33
 -1.81622572E-02 -2.46995918E-03  2.81952746E-02  2.96868459E-03 -1.12895507E-02
 -5.87119133E-03  1.32861249E-02  1.63764133E-34  7.49118675E-04 -2.94136618E-03
 -2.64122934E-03  1.07461496E-03  1.32456520E-35  6.27378468E-04  6.82817067E-03
 -4.74857510E-04 -5.96857203E-03  2.31120651E-02  9.32140916E-03  2.22962362E-02
  2.74822329E-34  1.39135710E-02  3.35752808E-03 -1.20472664E-02 -8.43138251E-03
 -1.16735209E-02 -1.43887254E-34 -3.00644258E-05  5.72317182E-03  2.06693263E+00
 -6.51833924E-02  9.09778625E-02  2.20203396E-01  1.90540767E-01  1.17429814E-33
  1.75476764E-02 -5.05178543E-02 -9.25950794E-02 -1.33077395E-02 -8.20152767E-35
  1.48462144E-02 -5.02145859E-02 -4.38264317E-02  1.32825037E-02  8.18597493E-35
  1.40854585E-02 -3.45972378E-02 -5.16967958E-02  5.92080501E-02  0.00000000E+00
 -6.66221378E-02  8.88118905E-02  3.81074707E-02 -2.90673694E-01  0.00000000E+00
  6.93029467E-02  8.39761480E-03 -1.04059602E-01 -1.08247553E-02  3.86098647E-02
  2.52377495E-02 -5.17163613E-02 -3.18726684E-34 -2.48284900E-03  9.53553295E-03
  1.03150779E-02 -2.86817807E-03 -1.76765121E-35 -2.01863636E-03 -2.77679919E-02
  2.77322952E-03  2.15567871E-02 -7.64761925E-02 -4.28808290E-02 -8.52833683E-02
 -5.25599337E-34 -5.31120898E-02 -1.28447204E-02  4.27175030E-02  3.33550689E-02
  4.78552800E-02  2.94930933E-34 -2.52778503E-03 -2.31640132E-02 -2.05642448E-01
  8.32475768E-01  8.36805066E-02 -2.19397914E-01 -2.56686784E-01 -2.40143564E-01
 -1.47999898E-33 -2.26334885E-02  8.89670070E-02  8.94458379E-02 -1.05131164E-02
 -6.47920819E-35 -1.17541780E-02  4.38264317E-02  2.95432615E-02 -2.89926692E-02
 -1.78681119E-34 -1.41757608E-02  5.97724846E-02  4.94237080E-02 -1.72031525E-02
  0.00000000E+00  2.42969887E-02 -7.04016565E-02  4.14369810E-03  8.82692274E-02
  0.00000000E+00 -7.51693674E-02 -6.05218462E-03 -3.49200837E-02  3.73240818E-03
 -1.59352731E-02 -2.16836408E-03  1.51931449E-02  9.36349848E-35  6.77414442E-04
 -2.71521405E-03  5.05085739E-04  4.17489214E-03  2.57297593E-35 -1.20738375E-03
  9.74102648E-03  9.15272632E-05 -3.72064818E-03  1.21325235E-02 -1.51099246E-02
  4.96284891E-02  3.05859178E-34  1.75636348E-02  6.54727760E-03 -2.36217439E-02
 -1.54173412E-02 -2.89179200E-02 -1.78220442E-34 -1.17588209E-02  2.45707978E-02
 -4.46938601E-03  2.41093641E-02  6.16342861E-01  7.47631988E-02 -1.87042088E-01
 -2.47953798E-01 -1.91165372E-01  1.91601562E-32 -7.49211151E-03  2.23878440E-02
  4.32091186E-02  1.26448334E-02 -2.07487057E-33  3.76328180E-03 -1.32825037E-02
 -2.89926692E-02 -4.15181621E-02 -1.38729892E-32  1.97395434E-02 -6.83461147E-02
 -5.87798939E-02  5.54121676E-02 -4.86719442E-33 -1.13367799E-01  2.86367979E-01
  8.76380720E-02 -4.46038629E-01  4.57920179E-32 -6.02811386E-02  5.76920845E-03
 -1.19580408E-01 -1.47767541E-02  6.05898426E-02  2.56349159E-02 -6.82152658E-02
 -2.49061764E-33 -2.75008108E-03  1.17919089E-02  1.47592522E-02 -1.69320797E-03
  5.84275536E-34 -7.19282407E-03 -3.09175697E-02  3.98062147E-03 -2.38265459E-02
  1.01416299E-01  1.02268680E-02  8.42897610E-02 -1.26111040E-33  4.16548131E-02
  1.12060738E-02 -4.49073291E-02 -3.11221767E-02 -3.58446228E-02 -8.98412806E-33
 -4.57008518E-03  2.26802094E-02  2.70449857E-03 -1.62561663E-02 -7.84876010E-03
  6.02490899E-01  9.21527573E-34 -1.15273586E-33 -1.52813326E-33  1.91601562E-32
  4.71439780E-01 -9.23474042E-35  1.37975741E-34  2.66296754E-34 -2.07487057E-33
 -4.99016903E-02  4.63860295E-35 -8.18597493E-35 -1.78681119E-34 -1.38729892E-32
 -3.15643291E-01  2.43308658E-34 -8.42430905E-34 -7.24518130E-34  6.83007699E-34
 -5.64105319E-02 -1.39736601E-33  3.52975786E-33  1.08022264E-33 -5.49785058E-33
  5.30727122E-01 -7.43022400E-34  7.11109843E-35 -1.47394232E-33 -1.82137557E-34
  3.73413735E-34  1.57987367E-34 -2.49061764E-33 -4.79872217E-02 -3.38973664E-35
  7.26732496E-35  9.09609143E-35  5.84275536E-34  1.37853334E-02 -8.86584017E-35
 -3.81088468E-34  4.90649477E-35 -2.93684852E-34  6.25026200E-34  6.30279402E-35
 -1.26111040E-33 -4.12738032E-02  5.13435212E-34  1.38125524E-34 -2.76762783E-34
 -1.91805223E-34 -8.98412806E-33 -2.03130500E-01 -5.63306490E-35  2.79555164E-34
  3.33355186E-35 -2.00372719E-34 -9.67434375E-35  7.42627369E-33  7.98965815E-01
  2.67758696E-02 -1.00858522E-01 -1.26968145E-01 -3.78531289E-02 -4.66575837E-34
 -1.80032199E-02  6.85476749E-02  9.08517146E-02 -2.74859987E-02 -3.38791091E-34
 -2.46995918E-03  8.39761480E-03  6.05218462E-03 -5.76920845E-03 -7.11109843E-35
 -1.83891160E-02  7.07534419E-02  9.23707080E-02 -3.45757094E-02 -4.26178522E-34
  2.83695476E-02 -1.04621295E-01 -7.73218541E-02  9.80274503E-02  1.20828161E-33
 -4.78999944E-02  1.74886271E-02 -7.49449421E-02  6.55349711E-03 -2.68504877E-02
 -1.22191831E-02  3.33619615E-02  4.11217924E-34  1.59995283E-04 -1.87556137E-03
  5.85540537E-03  9.02071306E-04  1.11188873E-35  7.75971298E-03  2.46995317E-02
 -6.61861303E-03  1.47319633E-02 -5.71004549E-02 -6.22126330E-03 -5.12240885E-02
 -6.31385638E-34  1.66284567E-02 -2.67423301E-03  7.99460264E-03  9.01227909E-04
  1.14113929E-02  1.40656277E-34  3.27118238E-03 -8.89725582E-03 -1.13774812E-01
  2.87587845E-01  5.20609600E-01 -1.76108276E-01 -2.17070210E-33  5.88889292E-01
QEq coupling tensors                       R   N=         120
 -5.59486763E-02  1.02489894E-02 -7.96734518E-02 -2.00774282E-32 -1.67298928E-31
  1.35622128E-01 -8.03722855E-02  7.04221732E-03 -7.73754463E-02 -2.10156601E-31
  7.03400353E-32  1.57747732E-01 -7.99348185E-02 -5.32964882E-03 -7.83965666E-02
 -3.72600737E-32 -2.28868116E-32  1.58331385E-01 -5.59486763E-02  1.02489894E-02
 -7.96734518E-02 -3.23320617E-31  3.46547497E-33  1.35622128E-01 -8.03722855E-02
  7.04221732E-03 -7.73754463E-02  1.13848997E-31 -2.67522294E-33  1.57747732E-01
 -1.12705024E-01 -2.14810268E-01 -4.02206128E-02  7.83669057E-33 -4.17795852E-33
  1.52925636E-01 -2.45958121E-01  1.32585342E-01  9.41767016E-02  2.90589598E-31
 -1.02696254E-31  1.51781419E-01 -1.12705024E-01 -2.14810268E-01 -4.02206128E-02
  4.03975016E-31  3.51950235E-31  1.52925636E-01 -5.32033331E-02  1.05812970E-02
 -1.00578961E-01  2.96497971E-31  4.25107605E-31  1.53782294E-01 -9.23313051E-02
 -1.06892061E-02 -9.56324486E-02 -2.14819682E-31 -5.78818128E-33  1.87963754E-01
 -2.87651691E-01  6.09284277E-02  1.34629121E-01 -8.41724558E-31  1.28163804E-31
  1.53022570E-01 -2.71694905E-01  8.29319077E-02  1.21101050E-01  1.63958919E-31
  1.14876516E-32  1.50593855E-01  9.99589613E-02  1.30964428E-01 -2.52074296E-01
  2.80693107E-31 -9.01880031E-31  1.52115335E-01 -5.32033331E-02  1.05812970E-02
 -1.00578961E-01  7.19136441E-32 -3.88100638E-31  1.53782294E-01 -2.71694905E-01
  8.29319077E-02  1.21101050E-01 -8.07394675E-31  1.21317239E-31  1.50593855E-01
 -9.23313051E-02 -1.06892061E-02 -9.56324486E-02  1.22315947E-31  1.43444538E-31
  1.87963754E-01 -2.87651691E-01  6.09284277E-02  1.34629121E-01  5.35400912E-31
 -5.93580329E-32  1.53022570E-01  9.99589613E-02  1.30964428E-01 -2.52074296E-01
 -1.32417387E-31  4.64398650E-31  1.52115335E-01 -7.99348185E-02 -5.32964882E-03
 -7.83965666E-02  4.89940035E-31 -2.42569537E-31  1.58331385E-01 -2.45958121E-01
  1.32585342E-01  9.41767016E-02 -2.29701304E-31  4.71729757E-32  1.51781419E-01
Mulliken Charges                           R   N=          20
 -4.51338609E-03 -7.71555243E-02 -7.66090842E-02 -4.51338609E-03 -7.71555243E-02
  7.92189445E-02  7.76907030E-02  7.92189445E-02 -7.63779006E-02 -1.54815762E-01
  7.63303458E-02  7.68860351E-02  7.93456288E-02 -7.63779006E-02  7.68860351E-02
 -1.54815762E-01  7.63303458E-02  7.93456288E-02 -7.66090842E-02  7.76907030E-02
Optimization MaxStp                        I              120
Optimization Job offset                    I                0
Optimization Num results per geometry      I                2
Optimization Num geometry variables        I               60
Opt point       1 Results for each geome   R   N=          10
 -3.82294280E+02  0.00000000E+00 -3.82307287E+02  0.00000000E+00 -3.82308240E+02
  0.00000000E+00 -3.82308266E+02  0.00000000E+00 -3.82308267E+02  0.00000000E+00
Opt point       1 Geometries               R   N=         300
  2.27837862E+00  1.27913891E+00 -4.93038066E-32  4.15825081E-03  2.59938439E+00
 -7.39557099E-32 -2.27837862E+00  1.30256090E+00  1.97215226E-31 -2.27837862E+00
 -1.27913891E+00  1.47911420E-31 -4.15825081E-03 -2.59938439E+00  1.47911420E-31
  1.27181648E-02  4.66846098E+00  4.93038066E-32 -4.06377772E+00  2.35225446E+00
  1.97215226E-31 -1.27181648E-02 -4.66846098E+00  4.43734259E-31 -4.71070576E+00
 -2.68193396E+00  3.45126646E-31 -4.87130733E+00 -5.21460905E+00  4.93038066E-31
 -3.12625883E+00 -6.35641267E+00 -1.72563323E-31 -6.42088341E+00 -1.50595785E+00
  2.95822839E-31 -6.64467802E+00 -6.18603509E+00  1.47911420E-31  4.71070576E+00
  2.68193396E+00 -4.43734259E-31  6.42088341E+00  1.50595785E+00 -9.86076132E-32
  4.87130733E+00  5.21460905E+00 -3.45126646E-31  3.12625883E+00  6.35641267E+00
 -1.72563323E-31  6.64467802E+00  6.18603509E+00 -6.40949485E-31  2.27837862E+00
 -1.30256090E+00  9.86076132E-32  4.06377772E+00 -2.35225446E+00  2.95822839E-31
  4.82576256E-01 -2.68214548E+00  0.00000000E+00 -2.03644110E+00 -1.72728129E+00
  9.86076132E-32 -2.49639796E+00  8.96144930E-01 -1.97215226E-31 -4.82576256E-01
  2.68214548E+00  9.86076132E-32  2.03644110E+00  1.72728129E+00  0.00000000E+00
 -3.64303144E+00 -3.03001929E+00  3.94430453E-31 -4.45569636E+00  1.57845635E+00
 -3.94430453E-31  3.64303144E+00  3.03001929E+00  5.91645679E-31 -1.12150945E+00
  5.47225448E+00  1.97215226E-31  4.82576256E-01  7.44650352E+00 -2.95822839E-31
  2.53067467E+00  7.19525927E+00  2.46519033E-31 -3.16328758E+00  5.86209393E+00
  7.88860905E-31 -2.09500703E-01  9.40390319E+00  0.00000000E+00  1.12150945E+00
 -5.47225448E+00 -3.94430453E-31  3.16328758E+00 -5.86209393E+00  0.00000000E+00
 -4.82576256E-01 -7.44650352E+00  1.97215226E-31 -2.53067467E+00 -7.19525927E+00
 -2.46519033E-31  2.09500703E-01 -9.40390319E+00 -3.94430453E-31  2.49639796E+00
 -8.96144930E-01  1.97215226E-31  4.45569636E+00 -1.57845635E+00 -3.94430453E-31
  5.06589700E-01 -2.66191810E+00  1.97215226E-31 -2.01612248E+00 -1.74144538E+00
  1.97215226E-31 -2.50617829E+00  8.64855914E-01  0.00000000E+00 -5.06589700E-01
  2.66191810E+00  1.97215226E-31  2.01612248E+00  1.74144538E+00 -3.94430453E-31
 -3.60512204E+00 -3.07605069E+00  0.00000000E+00 -4.47152754E+00  1.53485748E+00
 -3.94430453E-31  3.60512204E+00  3.07605069E+00 -7.88860905E-31 -1.14052486E+00
  5.42227298E+00  0.00000000E+00  5.06589700E-01  7.35399096E+00 -3.94430453E-31
  2.55930697E+00  7.06667546E+00 -5.91645679E-31 -3.18095738E+00  5.82835336E+00
 -3.94430453E-31 -1.47183360E-01  9.31982328E+00  3.94430453E-31  1.14052486E+00
 -5.42227298E+00  7.88860905E-31  3.18095738E+00 -5.82835336E+00  7.88860905E-31
 -5.06589700E-01 -7.35399096E+00  1.57772181E-30 -2.55930697E+00 -7.06667546E+00
  4.43734259E-31  1.47183360E-01 -9.31982328E+00  1.57772181E-30  2.50617829E+00
 -8.64855914E-01  0.00000000E+00  4.47152754E+00 -1.53485748E+00  0.00000000E+00
  5.09081440E-01 -2.66428875E+00  2.95822839E-31 -2.01169006E+00 -1.73980344E+00
  9.86076132E-32 -2.50441408E+00  8.64025961E-01  0.00000000E+00 -5.09081440E-01
  2.66428875E+00  1.97215226E-31  2.01169006E+00  1.73980344E+00 -4.93038066E-31
 -3.59823089E+00 -3.07564304E+00 -1.97215226E-31 -4.46835489E+00  1.53721576E+00
 -7.88860905E-31  3.59823089E+00  3.07564304E+00  0.00000000E+00 -1.14128698E+00
  5.42320731E+00 -3.94430453E-31  5.09081440E-01  7.35451153E+00 -5.91645679E-31
  2.56021963E+00  7.07015296E+00 -1.72563323E-31 -3.17891235E+00  5.83732484E+00
 -7.88860905E-31 -1.39963146E-01  9.32159941E+00 -3.94430453E-31  1.14128698E+00
 -5.42320731E+00  3.94430453E-31  3.17891235E+00 -5.83732484E+00 -3.94430453E-31
 -5.09081440E-01 -7.35451153E+00  5.91645679E-31 -2.56021963E+00 -7.07015296E+00
  4.43734259E-31  1.39963146E-01 -9.32159941E+00  7.88860905E-31  2.50441408E+00
 -8.64025961E-01 -3.94430453E-31  4.46835489E+00 -1.53721576E+00 -3.94430453E-31
  5.09244761E-01 -2.66467845E+00 -1.97215226E-31 -2.01209005E+00 -1.73987037E+00
 -1.97215226E-31 -2.50470694E+00  8.63659068E-01  0.00000000E+00 -5.09244761E-01
  2.66467845E+00 -1.97215226E-31  2.01209005E+00  1.73987037E+00 -1.47911420E-31
 -3.59885969E+00 -3.07571033E+00 -2.95822839E-31 -4.46877190E+00  1.53666286E+00
 -1.97215226E-31  3.59885969E+00  3.07571033E+00 -9.86076132E-32 -1.14088771E+00
  5.42335654E+00  2.95822839E-31  5.09244761E-01  7.35472343E+00  9.86076132E-31
  2.56089280E+00  7.07138017E+00  2.21867130E-31 -3.17833859E+00  5.83926206E+00
 -1.97215226E-31 -1.39895138E-01  9.32196124E+00  3.94430453E-31  1.14088771E+00
 -5.42335654E+00  7.88860905E-31  3.17833859E+00 -5.83926206E+00  7.88860905E-31
 -5.09244761E-01 -7.35472343E+00  1.18329136E-30 -2.56089280E+00 -7.07138017E+00
  8.01186857E-31  1.39895138E-01 -9.32196124E+00  5.91645679E-31  2.50470694E+00
 -8.63659068E-01  0.00000000E+00  4.46877190E+00 -1.53666286E+00  5.91645679E-31
Opt point       1 Gradient at each geome   R   N=         300
 -2.48091425E-02 -4.39314724E-02  3.19563537E-30  1.70627461E-02 -1.82563674E-02
 -3.69547438E-30  6.16954002E-03 -4.83438756E-02  2.15010819E-30  2.48091425E-02
  4.39314724E-02 -2.01179031E-30 -1.70627461E-02  1.82563674E-02  4.32563866E-31
  1.72486368E-03  2.56517086E-04  1.09123191E-30  1.51493752E-03 -8.78288290E-05
 -4.93519548E-32 -1.72486368E-03 -2.56517086E-04  1.11535418E-30  7.70123277E-03
  7.52178610E-03 -1.08251707E-30 -2.14866261E-02 -9.76491370E-03  3.74034854E-30
  1.04593029E-02  1.24611619E-03 -2.57670167E-30  1.71598721E-03  3.99896394E-04
  2.29907887E-32  1.87451833E-02  1.16391977E-02 -1.60179593E-30 -7.70123277E-03
 -7.52178610E-03 -2.98201363E-30 -1.71598721E-03 -3.99896394E-04  1.43650300E-30
  2.14866261E-02  9.76491370E-03  8.92861122E-31 -1.04593029E-02 -1.24611619E-03
  5.25201096E-31 -1.87451833E-02 -1.16391977E-02 -8.25838760E-31 -6.16954002E-03
  4.83438756E-02 -4.76089882E-31 -1.51493752E-03  8.78288290E-05  6.93503299E-31
  9.68188591E-04  6.68679594E-03  8.67390699E-31 -5.44039326E-03 -5.89881249E-03
  4.57677992E-30 -2.77586505E-03  5.24606610E-03 -4.10030485E-30 -9.68188591E-04
 -6.68679594E-03  2.44496806E-31  5.44039326E-03  5.89881249E-03 -5.75506386E-30
  1.60676920E-03  2.44877927E-03  1.43149558E-30  4.79470071E-04 -7.50810406E-04
 -6.63049532E-31 -1.60676920E-03 -2.44877927E-03  2.46812737E-30 -8.06162385E-04
  5.97821881E-03  5.70749339E-30  2.72131110E-03  4.25835681E-03 -5.41051499E-30
 -3.86778222E-03 -4.62085049E-04  1.74412216E-30  8.44700674E-04  5.32677541E-04
  2.02530793E-30 -4.65449267E-04  2.14965740E-03  7.87464606E-31  8.06162385E-04
 -5.97821881E-03 -1.05845258E-29 -8.44700674E-04 -5.32677541E-04  1.91788919E-30
 -2.72131110E-03 -4.25835681E-03  6.62423604E-30  3.86778222E-03  4.62085049E-04
 -1.66901089E-30  4.65449267E-04 -2.14965740E-03 -1.78861114E-30  2.77586505E-03
 -5.24606610E-03  3.83125244E-30 -4.79470071E-04  7.50810406E-04 -2.25463804E-30
 -5.11036054E-04  1.42819719E-03 -2.30514555E-30 -1.62008489E-04 -1.51346412E-03
  4.05114549E-30 -5.12673758E-04  1.52511134E-03 -2.34973083E-30  5.11036054E-04
 -1.42819719E-03  1.11844530E-29  1.62008489E-04  1.51346412E-03 -6.06879785E-30
 -4.68257357E-04 -1.20796685E-04 -9.73798328E-31 -2.69116128E-04 -4.15834642E-04
 -1.40945572E-30  4.68257357E-04  1.20796685E-04 -1.37121397E-30  1.12779658E-03
  1.72455845E-03  6.33255395E-30 -8.48705400E-04 -3.60612014E-04 -3.54313332E-30
  6.69829687E-04 -5.41370897E-04 -5.81245657E-31 -5.02554812E-04 -4.25307171E-04
 -1.47088085E-30 -3.88747385E-04 -3.99297366E-05  2.71585011E-30 -1.12779658E-03
 -1.72455845E-03 -9.82643161E-30  5.02554812E-04  4.25307171E-04  5.99686436E-31
  8.48705400E-04  3.60612014E-04  7.80858666E-30 -6.69829687E-04  5.41370897E-04
 -3.88980071E-30  3.88747385E-04  3.99297366E-05  1.17289134E-31  5.12673758E-04
 -1.52511134E-03  8.78320351E-31  2.69116128E-04  4.15834642E-04  1.01737249E-31
 -1.45670514E-04  3.99103169E-04  9.94543001E-30  2.80923065E-04 -2.16578215E-04
  5.03775125E-31  1.17144743E-04  3.30423435E-04 -2.92096315E-30  1.45670514E-04
 -3.99103169E-04  1.49006070E-29 -2.80923065E-04  2.16578215E-04 -7.88986091E-30
  6.22251268E-05  3.39390593E-05 -1.16293067E-30  2.91143973E-05  1.69644724E-05
 -2.88114305E-30 -6.22251268E-05 -3.39390593E-05  1.73713464E-30 -2.13869574E-04
  1.65699664E-04  1.41755666E-30  2.69931324E-04  1.37615672E-04 -4.69936536E-30
 -1.42502445E-04 -3.86259029E-05  9.53010322E-31  5.65837771E-05 -1.17827145E-04
 -1.24423500E-30 -1.76546635E-06 -7.28336846E-05  6.21539723E-31  2.13869574E-04
 -1.65699664E-04 -1.18581914E-30 -5.65837771E-05  1.17827145E-04 -3.18740202E-30
 -2.69931324E-04 -1.37615672E-04 -7.49644157E-31  1.42502445E-04  3.86259029E-05
 -4.14676791E-31  1.76546634E-06  7.28336846E-05  3.90384495E-31 -1.17144743E-04
 -3.30423435E-04 -3.80297587E-30 -2.91143973E-05 -1.69644724E-05 -3.30318050E-31
 -3.76603503E-05  3.26729974E-05 -1.10462193E-29  2.05153618E-05  2.94621517E-05
 -8.38050360E-32 -7.86534593E-06 -1.66312304E-05  7.27891662E-30  3.76603504E-05
 -3.26729974E-05 -3.52615203E-30 -2.05153618E-05 -2.94621517E-05  5.71255272E-31
 -4.95916960E-06  2.05749020E-07 -4.39589748E-32  5.92424464E-06  6.33236219E-06
 -4.76414319E-31  4.95916959E-06 -2.05749024E-07  5.93570857E-31 -2.85717239E-05
  4.75611462E-05 -5.76617256E-30 -6.13178610E-06 -1.02167874E-05  9.82724327E-30
  1.00361964E-05 -1.24955450E-05 -2.38439907E-30  8.99076098E-06  1.59638162E-07
 -1.26674544E-30  8.25312660E-06  2.40080502E-06 -1.60561281E-30  2.85717239E-05
 -4.75611462E-05 -1.53562219E-30 -8.99076097E-06 -1.59638157E-07  4.42862701E-31
  6.13178611E-06  1.02167874E-05  7.49591147E-30 -1.00361964E-05  1.24955450E-05
 -1.04981990E-30 -8.25312660E-06 -2.40080502E-06 -1.46287620E-30  7.86534591E-06
  1.66312304E-05  1.25682953E-30 -5.92424464E-06 -6.33236219E-06  2.78121117E-30
Optimization Number of geometries          I   N=           1
           5
ONIOM Charges                              I   N=          16
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
ONIOM Multiplicities                       I   N=          16
           1           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
 -3.76603503E-05  3.26729974E-05  7.47297495E-21  2.05153618E-05  2.94621517E-05
  2.41245783E-21 -7.86534593E-06 -1.66312304E-05 -1.65688508E-21  3.76603504E-05
 -3.26729974E-05 -7.47297496E-21 -2.05153618E-05 -2.94621517E-05 -2.41245783E-21
 -4.95916960E-06  2.05749020E-07  4.22059416E-22  5.92424464E-06  6.33236219E-06
  3.98213479E-22  4.95916959E-06 -2.05749024E-07 -4.22059415E-22 -2.85717239E-05
  4.75611462E-05  8.79359242E-21 -6.13178610E-06 -1.02167874E-05 -9.14606791E-22
  1.00361964E-05 -1.24955450E-05 -2.51119871E-21  8.99076098E-06  1.59638162E-07
 -6.92104961E-22  8.25312660E-06  2.40080502E-06 -3.26076507E-22  2.85717239E-05
 -4.75611462E-05 -8.79359242E-21 -8.99076097E-06 -1.59638157E-07  6.92104960E-22
  6.13178611E-06  1.02167874E-05  9.14606809E-22 -1.00361964E-05  1.24955450E-05
  2.51119870E-21 -8.25312660E-06 -2.40080502E-06  3.26076505E-22  7.86534591E-06
  1.66312304E-05  1.65688509E-21 -5.92424464E-06 -6.33236219E-06 -3.98213475E-22
Dipole Moment                              R   N=           3
  1.46375969E-14  1.58397601E-14 -1.65009860E-29
Quadrupole Moment                          R   N=           6
  2.20537358E+00  1.83724872E+00 -4.04262230E+00 -4.40383665E-02  9.86076132E-30
  1.80451932E-29