-------------------------------------------------------- AMBER SQM VERSION 14 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 = 74 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | 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: S : M.J.S.DEWAR et al. INORG. CHEM., 29, 3881, (1990) | 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 : 0.1D-09 | QMMM: Maximum number of SCF cycles : 1000 | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is disabled. | 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 N -3.4990 22.9540 29.8030 QMMM: 2 2 C -4.4700 22.9200 30.8890 QMMM: 3 3 C -3.9390 22.0870 32.0360 QMMM: 4 4 O -4.2220 22.4110 33.2200 QMMM: 5 5 C -5.7990 22.3870 30.3490 QMMM: 6 6 C -6.9970 23.1830 30.8820 QMMM: 7 7 S -8.3600 23.2600 29.8800 QMMM: 8 8 C -8.4110 22.0860 28.6790 QMMM: 9 9 C -8.5360 24.7600 29.1660 QMMM: 10 10 C -7.5250 25.7440 29.7390 QMMM: 11 11 O -7.0640 26.6180 28.7140 QMMM: 12 12 C -8.1030 26.6430 30.8110 QMMM: 13 13 O -7.0390 26.9360 31.7330 QMMM: 14 14 C -8.5090 27.8940 30.0630 QMMM: 15 15 O -8.3980 29.0240 30.9150 QMMM: 16 16 C -7.4250 27.9730 29.0150 QMMM: 17 17 O -3.2150 21.1020 31.7660 QMMM: 18 18 N -6.2990 32.0100 25.8870 QMMM: 19 19 C -5.7590 31.6140 27.0610 QMMM: 20 20 N -6.1640 30.5360 27.7630 QMMM: 21 21 C -7.1770 29.7760 27.3060 QMMM: 22 22 C -7.8230 30.1380 26.0360 QMMM: 23 23 C -7.3280 31.3390 25.3200 QMMM: 24 24 N -7.8600 31.7660 24.1450 QMMM: 25 25 N -8.7820 29.2120 25.8520 QMMM: 26 26 C -8.7640 28.3260 26.8890 QMMM: 27 27 N -7.8020 28.6800 27.7630 QMMM: 28 28 H -9.4250 27.4660 26.9940 QMMM: 29 29 H -3.3450 23.9110 29.5180 QMMM: 30 30 H -4.6400 23.9230 31.2790 QMMM: 31 31 H -5.9080 21.3440 30.6470 QMMM: 32 32 H -6.6620 24.2040 31.0650 QMMM: 33 33 H -9.1940 21.3630 28.9100 QMMM: 34 34 H -9.5440 25.1310 29.3520 QMMM: 35 35 H -6.7330 25.1280 30.1650 QMMM: 36 36 H -8.9400 26.2150 31.3620 QMMM: 37 37 H -6.7430 26.1230 32.1490 QMMM: 38 38 H -9.5290 27.8730 29.6790 QMMM: 39 39 H -8.0360 28.7530 31.7620 QMMM: 40 40 H -6.6060 28.5660 29.4220 QMMM: 41 41 H -4.9400 32.2070 27.4680 QMMM: 42 42 H -8.6270 31.2610 23.7250 QMMM: 43 43 H -7.4890 32.5890 23.6920 QMMM: 44 44 H -3.8500 22.4210 29.0200 QMMM: 45 45 H -5.7850 22.4870 29.2640 QMMM: 46 46 H -7.3250 22.6480 31.7730 QMMM: 47 47 H -7.4490 21.5760 28.6270 QMMM: 48 48 H -8.3650 24.6630 28.0940 QMMM: 49 49 H -8.6240 22.5580 27.7200 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- iter sqm energy rms gradient ---- ------------------- ----------------------- xmin 10 -63.2078 kcal/mol 1.5080 kcal/(mol*A) xmin 20 -68.5215 kcal/mol 0.8555 kcal/(mol*A) xmin 30 -71.8256 kcal/mol 0.6767 kcal/(mol*A) xmin 40 -79.4080 kcal/mol 2.5943 kcal/(mol*A) xmin 50 -84.9825 kcal/mol 1.0555 kcal/(mol*A) xmin 60 -102.7766 kcal/mol 1.5824 kcal/(mol*A) xmin 70 -111.8455 kcal/mol 0.7377 kcal/(mol*A) xmin 80 -114.7421 kcal/mol 2.3319 kcal/(mol*A) xmin 90 -116.9533 kcal/mol 0.2307 kcal/(mol*A) xmin 100 -117.5581 kcal/mol 0.1285 kcal/(mol*A) xmin 110 -117.6086 kcal/mol 0.0118 kcal/(mol*A) xmin 120 -117.6095 kcal/mol 0.0013 kcal/(mol*A) xmin 130 -117.6095 kcal/mol 0.0004 kcal/(mol*A) ... geometry converged ! Final MO eigenvalues (eV): -42.2729 -41.1840 -40.1364 -38.8537 -38.0363 -37.4084 -36.9391 -36.4296 -35.8908 -34.2900 -33.6509 -32.9203 -32.4653 -30.7196 -30.3404 -29.4213 -27.4005 -27.0077 -24.6856 -24.6012 -24.1096 -23.8472 -22.8392 -21.6050 -21.4221 -19.8093 -19.3391 -19.3281 -19.1849 -18.7652 -18.1090 -17.9548 -17.5276 -17.3773 -17.1559 -17.0621 -16.8790 -16.6707 -16.1016 -15.9898 -15.8776 -15.7706 -15.5611 -15.4573 -15.1402 -15.0531 -14.9095 -14.7062 -14.5113 -14.4533 -14.2492 -14.0787 -13.9670 -13.8464 -13.6732 -13.3810 -13.1834 -12.8973 -12.8337 -12.7185 -12.6494 -12.4923 -11.8855 -11.7475 -11.5893 -11.4783 -11.4254 -11.2634 -10.9154 -10.4117 -10.0664 -9.9780 -8.8527 -8.7431 -0.3524 -0.2476 0.2595 0.4467 0.5125 1.0284 1.3129 1.5289 2.1412 2.2830 2.4941 2.5408 2.6294 2.6438 2.7412 2.7630 2.8035 2.8394 2.9970 3.0579 3.1369 3.1483 3.2356 3.2462 3.2796 3.3446 3.4076 3.5034 3.6008 3.6112 3.6530 3.6694 3.7655 3.8635 3.9275 4.0083 4.0665 4.1217 4.1413 4.3315 4.4796 4.6567 5.0605 5.3682 5.3907 5.5913 5.6669 5.8956 5.9035 5.9272 6.1597 6.2277 6.2411 6.2720 6.8210 7.1223 Heat of formation = -117.60954717 kcal/mol ( -5.09993266 eV) Total SCF energy = -121319.02102003 kcal/mol ( -5260.78752092 eV) Electronic energy = -939456.69301597 kcal/mol ( -40737.89918113 eV) Core-core repulsion = 818137.67199594 kcal/mol ( 35477.11166020 eV) Atomic Charges for Step 1 : Atom Element Mulliken Charge 1 N -0.318 2 C -0.073 3 C 0.283 4 O -0.596 5 C -0.139 6 C -0.579 7 S 1.544 8 C -0.718 9 C -0.658 10 C 0.027 11 O -0.260 12 C -0.023 13 O -0.331 14 C 0.006 15 O -0.297 16 C 0.117 17 O -0.375 18 N -0.267 19 C 0.026 20 N -0.202 21 C 0.085 22 C -0.248 23 C 0.238 24 N -0.352 25 N -0.112 26 C -0.064 27 N -0.194 28 H 0.193 29 H 0.145 30 H 0.122 31 H 0.089 32 H 0.137 33 H 0.127 34 H 0.133 35 H 0.123 36 H 0.109 37 H 0.255 38 H 0.134 39 H 0.230 40 H 0.175 41 H 0.191 42 H 0.244 43 H 0.237 44 H 0.171 45 H 0.121 46 H 0.141 47 H 0.126 48 H 0.144 49 H 0.133 Total Mulliken Charge = -0.000 X Y Z TOTAL QM DIPOLE -1.960 -4.357 -4.537 6.589 Final Structure QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 N -4.8198 21.2445 32.1463 QMMM: 2 2 C -5.2350 22.3270 31.2762 QMMM: 3 3 C -6.3748 23.1743 31.8578 QMMM: 4 4 O -7.2349 23.7979 31.0624 QMMM: 5 5 C -5.5592 21.8266 29.8605 QMMM: 6 6 C -5.6736 22.9634 28.8715 QMMM: 7 7 S -7.1044 23.8893 29.2642 QMMM: 8 8 C -8.3072 23.2024 28.2357 QMMM: 9 9 C -6.8050 25.4702 28.5850 QMMM: 10 10 C -6.1441 26.3948 29.5871 QMMM: 11 11 O -5.8151 27.6392 28.9625 QMMM: 12 12 C -7.0352 26.7030 30.8164 QMMM: 13 13 O -6.3086 26.4279 31.9944 QMMM: 14 14 C -7.3216 28.2211 30.7547 QMMM: 15 15 O -6.7616 28.9552 31.8111 QMMM: 16 16 C -6.6938 28.6878 29.3985 QMMM: 17 17 O -6.5179 23.3644 33.0750 QMMM: 18 18 N -7.7052 31.4334 25.0266 QMMM: 19 19 C -6.6769 31.4809 25.9141 QMMM: 20 20 N -6.4702 30.7764 27.0522 QMMM: 21 21 C -7.4762 29.8898 27.3106 QMMM: 22 22 C -8.6453 29.7214 26.4531 QMMM: 23 23 C -8.7199 30.5382 25.2758 QMMM: 24 24 N -9.7690 30.3997 24.4028 QMMM: 25 25 N -9.4986 28.7459 26.9916 QMMM: 26 26 C -8.8928 28.3347 28.1127 QMMM: 27 27 N -7.6719 29.0061 28.3876 QMMM: 28 28 H -9.2902 27.5812 28.8026 QMMM: 29 29 H -5.5373 20.5481 32.2077 QMMM: 30 30 H -4.3490 23.0325 31.2023 QMMM: 31 31 H -6.5134 21.2355 29.8754 QMMM: 32 32 H -5.7102 22.5501 27.8331 QMMM: 33 33 H -8.3668 22.0971 28.3694 QMMM: 34 34 H -7.7762 25.9191 28.2518 QMMM: 35 35 H -5.1538 25.9714 29.9199 QMMM: 36 36 H -7.9905 26.1163 30.7785 QMMM: 37 37 H -6.6981 25.6385 32.4053 QMMM: 38 38 H -8.4234 28.4341 30.8128 QMMM: 39 39 H -5.9119 28.5553 32.0479 QMMM: 40 40 H -6.0255 29.5908 29.5399 QMMM: 41 41 H -5.8824 32.2174 25.6626 QMMM: 42 42 H -10.5401 29.8445 24.6801 QMMM: 43 43 H -9.8762 31.0340 23.6501 QMMM: 44 44 H -4.6415 21.6055 33.0660 QMMM: 45 45 H -4.7415 21.1333 29.5241 QMMM: 46 46 H -4.7625 23.6124 28.9261 QMMM: 47 47 H -8.1347 23.4052 27.1543 QMMM: 48 48 H -6.1590 25.4272 27.6714 QMMM: 49 49 H -9.3061 23.6240 28.5009 --------- Calculation Completed ----------