You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
121 lines
5.1 KiB
121 lines
5.1 KiB
2 years ago
|
--------------------------------------------------------
|
||
|
|
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 = 0.001586 seconds
|
||
|
|
| QMMM: Dspev diag routine = 0.002075 seconds
|
||
|
|
| QMMM: Dspevd diag routine = 0.001999 seconds
|
||
|
|
| QMMM: Dspevx diag routine = 0.007513 seconds
|
||
|
|
| QMMM: Dsyev diag routine = 0.001929 seconds
|
||
|
|
| QMMM: Dsyevd diag routine = 0.001948 seconds
|
||
|
|
| QMMM: Dsyevr diag routine = 0.002415 seconds
|
||
|
|
| QMMM:
|
||
|
|
| QMMM: Pseudo diag routine = 0.000215 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 1.0220 0.0700 0.0680
|
||
|
|
QMMM: 2 2 O 0.4170 0.9650 -0.4760
|
||
|
|
QMMM: 3 3 N 0.3980 -0.9670 0.6980
|
||
|
|
QMMM: 4 4 N 2.3850 0.0130 0.1020
|
||
|
|
QMMM: 5 5 H -0.6050 -0.9760 0.7030
|
||
|
|
QMMM: 6 6 H 0.8930 -1.7120 1.1500
|
||
|
|
QMMM: 7 7 H 2.8960 0.7510 -0.3460
|
||
|
|
QMMM: 8 8 H 2.8920 -0.7260 0.5510
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
RESULTS
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
iter sqm energy rms gradient
|
||
|
|
---- ------------------- -----------------------
|
||
|
|
xmin 10 -44.2042 kcal/mol 1.4133 kcal/(mol*A)
|
||
|
|
xmin 20 -44.9436 kcal/mol 0.6929 kcal/(mol*A)
|
||
|
|
xmin 30 -44.9570 kcal/mol 0.0128 kcal/(mol*A)
|
||
|
|
xmin 40 -44.9570 kcal/mol 0.0009 kcal/(mol*A)
|
||
|
|
... geometry converged !
|
||
|
|
|
||
|
|
Final MO eigenvalues (eV):
|
||
|
|
-39.2549 -34.3125 -33.2840 -22.3312 -18.7079 -18.5034 -16.0576 -15.2042
|
||
|
|
-15.2036 -11.3580 -10.9180 -10.6247 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 = -58014.07109446 kcal/mol ( -2515.67889920 eV)
|
||
|
|
Core-core repulsion = 36841.85107812 kcal/mol ( 1597.58254534 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 1.787 -2.634 1.695 3.606
|
||
|
|
|
||
|
|
Final Structure
|
||
|
|
|
||
|
|
QMMM: QM Region Cartesian Coordinates (*=link atom)
|
||
|
|
QMMM: QM_NO. MM_NO. ATOM X Y Z
|
||
|
|
QMMM: 1 1 C 1.0598 0.0126 0.0905
|
||
|
|
QMMM: 2 2 O 0.4377 0.9298 -0.4998
|
||
|
|
QMMM: 3 3 N 0.3608 -1.0898 0.6042
|
||
|
|
QMMM: 4 4 N 2.4528 0.0917 0.2352
|
||
|
|
QMMM: 5 5 H -0.6237 -0.9582 0.6531
|
||
|
|
QMMM: 6 6 H 0.7633 -1.5996 1.3528
|
||
|
|
QMMM: 7 7 H 2.8816 0.7795 -0.3410
|
||
|
|
QMMM: 8 8 H 2.9657 -0.7480 0.3551
|
||
|
|
|
||
|
|
--------- Calculation Completed ----------
|
||
|
|
|