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                             AMBER SQM VERSION 19
 
                                     By
              Ross C. Walker, Michael F. Crowley, Scott Brozell,
                         Tim Giese, Andreas W. Goetz,
                        Tai-Sung Lee and David A. Case
 
            --------------------------------------------------------
 

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  QM CALCULATION INFO
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| QMMM: Citation for AMBER QMMM Run:
| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008

QMMM: SINGLET STATE CALCULATION
QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =  4

| QMMM: *** Selected Hamiltonian *** 
| QMMM: AM1         

| QMMM: *** Parameter sets in use ***
| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)

| QMMM: *** SCF convergence criteria ***
| QMMM: Energy change                :  0.1D-09 kcal/mol
| QMMM: Error matrix |FP-PF|         :  0.1D+00 au
| QMMM: Density matrix change        :  0.5D-06
| QMMM: Maximum number of SCF cycles :     1000

| QMMM: *** Diagonalization Routine Information ***
| QMMM: Pseudo diagonalizations are allowed.
| QMMM: Auto diagonalization routine selection is in use.
| QMMM:
| QMMM: Timing diagonalization routines:
| QMMM:                              norbs =        6
| QMMM:    diag iterations used for timing =       20
| QMMM:
| QMMM:              Internal diag routine = 0.000063 seconds
| QMMM:                 Dspev diag routine = 0.000143 seconds
| QMMM:                Dspevd diag routine = 0.000098 seconds
| QMMM:                Dspevx diag routine = 0.000233 seconds
| QMMM:                 Dsyev diag routine = 0.000107 seconds
| QMMM:                Dsyevd diag routine = 0.000111 seconds
| QMMM:                Dsyevr diag routine = 0.000172 seconds
| QMMM:
| QMMM:                Pseudo diag routine = 0.000009 seconds
| QMMM:
| QMMM: Using internal diagonalization routine (diag_routine=1).

  QMMM: QM Region Cartesian Coordinates (*=link atom) 
  QMMM: QM_NO.   MM_NO.  ATOM         X         Y         Z
  QMMM:     1        1      O        1.0600   -0.0690   -0.0430
  QMMM:     2        2      H        2.0190   -0.0500   -0.0420
  QMMM:     3        3      H        0.7580    0.8400    0.0140

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  RESULTS
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  ... geometry converged !
 
 Final MO eigenvalues (eV):
 -36.4228  -18.1988  -14.9527  -12.4641    4.4176    6.1907

 Heat of formation   =        -59.22877016 kcal/mol  (       -2.56835220 eV)

 Total SCF energy    =      -8038.18880697 kcal/mol  (     -348.56202276 eV)
 Electronic energy   =     -11375.13944501 kcal/mol  (     -493.26306080 eV)
 Core-core repulsion =       3336.95063804 kcal/mol  (      144.70103803 eV)
 
    Atomic Charges for Step       1 :
  Atom    Element       Mulliken Charge
     1      O                 -0.383
     2      H                  0.191
     3      H                  0.191
 Total Mulliken Charge =      -0.000
 
                  X        Y        Z     TOTAL  
  QM DIPOLE     1.076    1.515    0.095    1.861
 
 Final Structure

  QMMM: QM Region Cartesian Coordinates (*=link atom) 
  QMMM: QM_NO.   MM_NO.  ATOM         X         Y         Z
  QMMM:     1        1      O        1.0495   -0.0826   -0.0440
  QMMM:     2        2      H        2.0097   -0.0342   -0.0411
  QMMM:     3        3      H        0.7778    0.8377    0.0141

           --------- Calculation Completed ----------