-------------------------------------------------------- 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 -------------------------------------------------------- -------------------------------------------------------------------------------- QM CALCULATION INFO -------------------------------------------------------------------------------- | 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 = 12 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: N : 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 = 20 | QMMM: diag iterations used for timing = 20 | QMMM: | QMMM: Internal diag routine = 0.002230 seconds | QMMM: Dspev diag routine = 0.008533 seconds | QMMM: Dspevd diag routine = 0.003488 seconds | QMMM: Dspevx diag routine = 0.009568 seconds | QMMM: Dsyev diag routine = 0.003297 seconds | QMMM: Dsyevd diag routine = 0.002872 seconds | QMMM: Dsyevr diag routine = 0.003359 seconds | QMMM: | QMMM: Pseudo diag routine = 0.000374 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 C -3.9390 0.7940 0.0000 QMMM: 2 2 O -3.8510 2.0130 0.0000 QMMM: 3 3 N -5.1590 0.2090 0.0000 QMMM: 4 4 N -2.8150 0.0390 0.0000 QMMM: 5 5 H -6.0150 0.7840 0.0000 QMMM: 6 6 H -5.2530 -0.8180 0.0000 QMMM: 7 7 H -1.8860 0.4850 0.0000 QMMM: 8 8 H -2.8700 -0.9900 0.0000 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- iter sqm energy rms gradient ---- ------------------- ----------------------- xmin 10 -44.2844 kcal/mol 1.4147 kcal/(mol*A) xmin 20 -44.9536 kcal/mol 0.3316 kcal/(mol*A) xmin 30 -44.9570 kcal/mol 0.0088 kcal/(mol*A) ... geometry converged ! Final MO eigenvalues (eV): -39.2550 -34.3126 -33.2840 -22.3312 -18.7079 -18.5034 -16.0576 -15.2042 -15.2036 -11.3580 -10.9180 -10.6248 1.5705 1.9352 3.4710 5.1127 5.2857 5.3752 6.3604 7.2003 Heat of formation = -44.95702535 kcal/mol ( -1.94948291 eV) Total SCF energy = -21172.22001634 kcal/mol ( -918.09635386 eV) Electronic energy = -58014.07035379 kcal/mol ( -2515.67886708 eV) Core-core repulsion = 36841.85033745 kcal/mol ( 1597.58251322 eV) Atomic Charges for Step 1 : Atom Element Mulliken Charge 1 C 0.353 2 O -0.400 3 N -0.402 4 N -0.402 5 H 0.222 6 H 0.203 7 H 0.222 8 H 0.203 Total Mulliken Charge = -0.000 X Y Z TOTAL QM DIPOLE -0.280 -3.595 0.017 3.606 Final Structure QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 C -3.9378 0.7722 -0.0022 QMMM: 2 2 O -3.8403 2.0240 -0.0082 QMMM: 3 3 N -5.1945 0.1668 -0.1509 QMMM: 4 4 N -2.7900 -0.0191 0.1532 QMMM: 5 5 H -5.9606 0.7897 -0.0329 QMMM: 6 6 H -5.3258 -0.7477 0.2077 QMMM: 7 7 H -1.9367 0.4764 0.0298 QMMM: 8 8 H -2.8022 -0.9463 -0.1966 --------- Calculation Completed ----------