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99 lines
3.9 KiB
99 lines
3.9 KiB
2 years ago
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AMBER SQM VERSION 19
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By
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Ross C. Walker, Michael F. Crowley, Scott Brozell,
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Tim Giese, Andreas W. Goetz,
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Tai-Sung Lee and David A. Case
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--------------------------------------------------------
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--------------------------------------------------------------------------------
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QM CALCULATION INFO
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--------------------------------------------------------------------------------
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| QMMM: Citation for AMBER QMMM Run:
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| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008
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QMMM: SINGLET STATE CALCULATION
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QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4
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| QMMM: *** Selected Hamiltonian ***
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| QMMM: AM1
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| QMMM: *** Parameter sets in use ***
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| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
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| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
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| QMMM: *** SCF convergence criteria ***
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| QMMM: Energy change : 0.1D-09 kcal/mol
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| QMMM: Error matrix |FP-PF| : 0.1D+00 au
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| QMMM: Density matrix change : 0.5D-06
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| QMMM: Maximum number of SCF cycles : 1000
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| QMMM: *** Diagonalization Routine Information ***
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| QMMM: Pseudo diagonalizations are allowed.
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| QMMM: Auto diagonalization routine selection is in use.
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| QMMM:
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| QMMM: Timing diagonalization routines:
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| QMMM: norbs = 7
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| QMMM: diag iterations used for timing = 20
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| QMMM:
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| QMMM: Internal diag routine = 0.000205 seconds
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| QMMM: Dspev diag routine = 0.000489 seconds
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| QMMM: Dspevd diag routine = 0.000327 seconds
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| QMMM: Dspevx diag routine = 0.000737 seconds
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| QMMM: Dsyev diag routine = 0.000328 seconds
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| QMMM: Dsyevd diag routine = 0.000342 seconds
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| QMMM: Dsyevr diag routine = 0.000485 seconds
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| QMMM:
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| QMMM: Pseudo diag routine = 0.000022 seconds
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| QMMM:
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| QMMM: Using internal diagonalization routine (diag_routine=1).
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QMMM: QM Region Cartesian Coordinates (*=link atom)
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QMMM: QM_NO. MM_NO. ATOM X Y Z
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QMMM: 1 1 N -3.9260 2.0200 -0.0150
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QMMM: 2 2 H -2.8830 2.0330 0.0010
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QMMM: 3 3 H -4.2640 3.0010 -0.1320
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QMMM: 4 4 H -4.2640 1.6640 0.9050
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--------------------------------------------------------------------------------
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RESULTS
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--------------------------------------------------------------------------------
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... geometry converged !
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Final MO eigenvalues (eV):
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-32.6881 -15.9014 -15.9014 -10.4184 4.2228 6.1678 6.1678
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Heat of formation = -7.29251288 kcal/mol ( -0.31622709 eV)
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Total SCF energy = -5732.76248335 kcal/mol ( -248.59123556 eV)
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Electronic energy = -10024.63471626 kcal/mol ( -434.70078124 eV)
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Core-core repulsion = 4291.87223291 kcal/mol ( 186.10954568 eV)
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Atomic Charges for Step 1 :
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Atom Element Mulliken Charge
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1 N -0.396
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2 H 0.132
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3 H 0.132
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4 H 0.132
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Total Mulliken Charge = -0.000
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X Y Z TOTAL
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QM DIPOLE 0.615 1.067 1.376 1.847
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Final Structure
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QMMM: QM Region Cartesian Coordinates (*=link atom)
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QMMM: QM_NO. MM_NO. ATOM X Y Z
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QMMM: 1 1 N -3.9189 2.0326 0.0004
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QMMM: 2 2 H -2.9211 2.0364 0.0061
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QMMM: 3 3 H -4.2481 2.9666 -0.1221
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QMMM: 4 4 H -4.2489 1.6824 0.8746
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--------- Calculation Completed ----------
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