Dear Amber experts,
I have Amber16 on my Linux server.
In order to prepare input information for MD simulation
of small molecule ligand (MOL.pdb) I used antechamber command:
antechamber -i MOL.pdb -fi pdb -o MOL.mol2 -fo mol2 -c bcc -nc -3
Amber reported error message:
[enzyme03] shokhen 6 : antechamber -i MOL.pdb -fi pdb -o MOL.mol2 -fo mol2 -c bcc -nc -3
Total number of electrons: 404; net charge: -3
Running: /var/spool/scratch/shokhen/amber16/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/var/spool/scratch/shokhen/amber16/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
[enzyme03] shokhen 7 :
The reason presented in the sqm.out file was that QM sqm software cannot achieve SCF conversion after maximum 1000 steps:
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.2315E+07 DeltaE = 0.3983E+02 DeltaP = 0.2160E+00
QMMM: Smallest DeltaE = -0.3798E-01 DeltaP = 0.4546E+00 Step = 895
Please find below detailed information in MOl.pdb, sqm.in and sqm.out files.
I should stress that in contrast to obsolete extremely slow working AM1-BCC software implemented in Amber16, the original MOPC2016 software successively calculated my molecule in several seconds. The solution for my task in frames of antechamber could be a possibility to add to the command line a parameter that explicitly sets the SCF number like 2000 or more (depending of the task feature).
I need your advice how to work around the problem of the predefined in the Amber AM1-BCC the limit of maximum SCF number of 1000.
Thank you,
Michael
MOL.pdb
ATOM 5753 N2 MOL 349 9.104 -6.721 26.441 1.00 0.00 N
ATOM 5754 HN MOL 349 9.169 -6.574 25.432 1.00 0.00 H
ATOM 5755 C30 MOL 349 9.942 -7.809 27.014 1.00 0.00 C
ATOM 5756 H30 MOL 349 9.341 -8.348 27.758 1.00 0.00 H
ATOM 5757 C27 MOL 349 11.189 -7.263 27.780 1.00 0.00 C
ATOM 5758 O11 MOL 349 12.333 -7.628 27.571 1.00 0.00 O
ATOM 5759 C31 MOL 349 10.335 -8.807 25.885 1.00 0.00 C
ATOM 5760 1H31 MOL 349 10.939 -9.618 26.313 1.00 0.00 H
ATOM 5761 2H31 MOL 349 10.974 -8.281 25.164 1.00 0.00 H
ATOM 5762 CG MOL 349 9.111 -9.424 25.150 1.00 0.00 C
ATOM 5763 1HG MOL 349 8.454 -8.632 24.768 1.00 0.00 H
ATOM 5764 2HG MOL 349 8.514 -9.996 25.872 1.00 0.00 H
ATOM 5765 CD MOL 349 9.507 -10.353 23.976 1.00 0.00 C
ATOM 5766 1HD MOL 349 10.136 -11.166 24.357 1.00 0.00 H
ATOM 5767 2HD MOL 349 8.599 -10.818 23.569 1.00 0.00 H
ATOM 5768 CE MOL 349 10.254 -9.628 22.829 1.00 0.00 C
ATOM 5769 1HE MOL 349 11.177 -9.184 23.213 1.00 0.00 H
ATOM 5770 2HE MOL 349 10.511 -10.353 22.054 1.00 0.00 H
ATOM 5771 NZ MOL 349 9.461 -8.528 22.166 1.00 0.00 N
ATOM 5772 1HZ MOL 349 9.384 -7.686 22.768 1.00 0.00 H
ATOM 5773 2HZ MOL 349 8.499 -8.815 21.901 1.00 0.00 H
ATOM 5774 3HZ MOL 349 9.861 -8.243 21.255 1.00 0.00 H
ATOM 5775 N1 MOL 349 10.912 -6.323 28.748 1.00 0.00 N
ATOM 5776 H1 MOL 349 9.926 -6.116 28.899 1.00 0.00 H
ATOM 5777 C2 MOL 349 11.961 -5.675 29.578 1.00 0.00 C
ATOM 5778 1H2 MOL 349 12.761 -5.297 28.929 1.00 0.00 H
ATOM 5779 2H2 MOL 349 12.392 -6.418 30.260 1.00 0.00 H
ATOM 5780 C3 MOL 349 11.432 -4.496 30.417 1.00 0.00 C
ATOM 5781 N3 MOL 349 12.317 -4.021 31.358 1.00 0.00 N
ATOM 5782 H3 MOL 349 13.225 -4.459 31.409 1.00 0.00 H
ATOM 5783 O3 MOL 349 10.324 -4.014 30.249 1.00 0.00 O
ATOM 5784 C32 MOL 349 11.682 -3.443 33.690 1.00 0.00 C
ATOM 5785 1H32 MOL 349 10.718 -3.965 33.631 1.00 0.00 H
ATOM 5786 2H32 MOL 349 12.424 -4.184 34.012 1.00 0.00 H
ATOM 5787 C28 MOL 349 12.048 -2.917 32.285 1.00 0.00 C
ATOM 5788 1H28 MOL 349 11.236 -2.290 31.896 1.00 0.00 H
ATOM 5789 2H28 MOL 349 12.953 -2.299 32.350 1.00 0.00 H
ATOM 5790 C33 MOL 349 11.587 -2.315 34.750 1.00 0.00 C
ATOM 5791 1H33 MOL 349 10.890 -1.543 34.398 1.00 0.00 H
ATOM 5792 2H33 MOL 349 11.141 -2.727 35.665 1.00 0.00 H
ATOM 5793 CA MOL 349 7.237 -5.184 26.230 1.00 0.00 C
ATOM 5794 1HA MOL 349 6.766 -5.844 25.492 1.00 0.00 H
ATOM 5795 2HA MOL 349 6.459 -4.706 26.835 1.00 0.00 H
ATOM 5796 3HA MOL 349 7.803 -4.415 25.694 1.00 0.00 H
ATOM 5797 C MOL 349 8.164 -5.992 27.115 1.00 0.00 C
ATOM 5798 OT1 MOL 349 8.108 -5.971 28.329 1.00 0.00 O
ATOM 5799 C1B MOL 349 14.466 0.215 35.086 1.00 0.00 C
ATOM 5800 C2B MOL 349 15.473 -0.549 35.733 1.00 0.00 C
ATOM 5801 C3B MOL 349 15.174 -1.883 36.067 1.00 0.00 C
ATOM 5802 H3B MOL 349 15.929 -2.491 36.553 1.00 0.00 H
ATOM 5803 C4 MOL 349 13.925 -2.451 35.760 1.00 0.00 C
ATOM 5804 H4 MOL 349 13.732 -3.484 36.034 1.00 0.00 H
ATOM 5805 C5 MOL 349 12.941 -1.698 35.095 1.00 0.00 C
ATOM 5806 C6 MOL 349 13.222 -0.359 34.769 1.00 0.00 C
ATOM 5807 H6 MOL 349 12.485 0.255 34.260 1.00 0.00 H
ATOM 5808 N1B MOL 349 16.752 -0.035 36.006 1.00 0.00 N
ATOM 5809 C7 MOL 349 17.410 -0.176 37.357 1.00 0.00 C
ATOM 5810 1H7 MOL 349 16.662 -0.046 38.146 1.00 0.00 H
ATOM 5811 2H7 MOL 349 18.161 0.610 37.494 1.00 0.00 H
ATOM 5812 C8 MOL 349 18.133 -1.532 37.624 1.00 0.00 C
ATOM 5813 O1 MOL 349 19.237 -1.712 37.130 1.00 0.00 O
ATOM 5814 O2 MOL 349 17.601 -2.313 38.402 1.00 0.00 O
ATOM 5815 C9 MOL 349 17.620 0.550 34.919 1.00 0.00 C
ATOM 5816 1H9 MOL 349 17.126 0.426 33.949 1.00 0.00 H
ATOM 5817 2H9 MOL 349 18.565 -0.003 34.874 1.00 0.00 H
ATOM 5818 C10 MOL 349 17.997 2.067 35.021 1.00 0.00 C
ATOM 5819 O3B MOL 349 18.540 2.571 34.049 1.00 0.00 O
ATOM 5820 O4 MOL 349 17.779 2.697 36.043 1.00 0.00 O
ATOM 5821 O5 MOL 349 14.679 1.517 34.705 1.00 0.00 O
ATOM 5822 C11 MOL 349 14.397 2.611 35.604 1.00 0.00 C
ATOM 5823 1H11 MOL 349 15.049 2.567 36.485 1.00 0.00 H
ATOM 5824 2H11 MOL 349 13.347 2.581 35.921 1.00 0.00 H
ATOM 5825 C12 MOL 349 14.668 3.887 34.792 1.00 0.00 C
ATOM 5826 1H12 MOL 349 15.746 3.957 34.601 1.00 0.00 H
ATOM 5827 2H12 MOL 349 14.151 3.785 33.829 1.00 0.00 H
ATOM 5828 O6 MOL 349 14.202 5.090 35.458 1.00 0.00 O
ATOM 5829 C13 MOL 349 14.370 6.331 34.843 1.00 0.00 C
ATOM 5830 C14 MOL 349 14.920 6.395 33.541 1.00 0.00 C
ATOM 5831 H14 MOL 349 15.224 5.501 33.010 1.00 0.00 H
ATOM 5832 C15 MOL 349 15.112 7.620 32.905 1.00 0.00 C
ATOM 5833 H15 MOL 349 15.587 7.638 31.938 1.00 0.00 H
ATOM 5834 C16 MOL 349 14.771 8.812 33.543 1.00 0.00 C
ATOM 5835 H16 MOL 349 14.970 9.767 33.073 1.00 0.00 H
ATOM 5836 C17 MOL 349 14.219 8.774 34.824 1.00 0.00 C
ATOM 5837 H17 MOL 349 13.953 9.698 35.331 1.00 0.00 H
ATOM 5838 C18 MOL 349 14.010 7.554 35.487 1.00 0.00 C
ATOM 5839 N2B MOL 349 13.419 7.623 36.745 1.00 0.00 N
ATOM 5840 C19 MOL 349 14.160 8.173 37.937 1.00 0.00 C
ATOM 5841 1H19 MOL 349 13.857 7.630 38.838 1.00 0.00 H
ATOM 5842 2H19 MOL 349 13.906 9.230 38.074 1.00 0.00 H
ATOM 5843 C20 MOL 349 15.714 8.090 37.873 1.00 0.00 C
ATOM 5844 O7 MOL 349 16.337 8.983 37.317 1.00 0.00 O
ATOM 5845 O8 MOL 349 16.260 7.142 38.414 1.00 0.00 O
ATOM 5846 C21 MOL 349 11.924 7.762 36.817 1.00 0.00 C
ATOM 5847 1H21 MOL 349 11.567 7.465 37.809 1.00 0.00 H
ATOM 5848 2H21 MOL 349 11.455 7.098 36.083 1.00 0.00 H
ATOM 5849 C22 MOL 349 11.384 9.203 36.547 1.00 0.00 C
ATOM 5850 O9 MOL 349 10.985 9.473 35.421 1.00 0.00 O
ATOM 5851 O12 MOL 349 11.275 9.954 37.504 1.00 0.00 O
END
sqm.in
Run semi-empirical minimization
&qmmm
qm_theory='AM1', grms_tol=0.0005,
scfconv=1.d-10, qmcharge=-3,
/
7 N2 9.1040 -6.7210 26.4410
1 HN 9.1690 -6.5740 25.4320
6 C30 9.9420 -7.8090 27.0140
1 H30 9.3410 -8.3480 27.7580
6 C27 11.1890 -7.2630 27.7800
8 O11 12.3330 -7.6280 27.5710
6 C31 10.3350 -8.8070 25.8850
1 H311 10.9390 -9.6180 26.3130
1 H312 10.9740 -8.2810 25.1640
6 CG 9.1110 -9.4240 25.1500
1 HG1 8.4540 -8.6320 24.7680
1 HG2 8.5140 -9.9960 25.8720
6 CD 9.5070 -10.3530 23.9760
1 HD1 10.1360 -11.1660 24.3570
1 HD2 8.5990 -10.8180 23.5690
6 CE 10.2540 -9.6280 22.8290
1 HE1 11.1770 -9.1840 23.2130
1 HE2 10.5110 -10.3530 22.0540
7 NZ 9.4610 -8.5280 22.1660
1 HZ1 9.3840 -7.6860 22.7680
1 HZ2 8.4990 -8.8150 21.9010
1 HZ3 9.8610 -8.2430 21.2550
7 N1 10.9120 -6.3230 28.7480
1 H1 9.9260 -6.1160 28.8990
6 C2 11.9610 -5.6750 29.5780
1 H21 12.7610 -5.2970 28.9290
1 H22 12.3920 -6.4180 30.2600
6 C3 11.4320 -4.4960 30.4170
7 N3 12.3170 -4.0210 31.3580
1 H3 13.2250 -4.4590 31.4090
8 O3 10.3240 -4.0140 30.2490
6 C32 11.6820 -3.4430 33.6900
1 H321 10.7180 -3.9650 33.6310
1 H322 12.4240 -4.1840 34.0120
6 C28 12.0480 -2.9170 32.2850
1 H281 11.2360 -2.2900 31.8960
1 H282 12.9530 -2.2990 32.3500
6 C33 11.5870 -2.3150 34.7500
1 H331 10.8900 -1.5430 34.3980
1 H332 11.1410 -2.7270 35.6650
6 CA 7.2370 -5.1840 26.2300
1 HA1 6.7660 -5.8440 25.4920
1 HA2 6.4590 -4.7060 26.8350
1 HA3 7.8030 -4.4150 25.6940
6 C 8.1640 -5.9920 27.1150
8 OT1 8.1080 -5.9710 28.3290
6 C1B 14.4660 0.2150 35.0860
6 C2B 15.4730 -0.5490 35.7330
6 C3B 15.1740 -1.8830 36.0670
1 H3B 15.9290 -2.4910 36.5530
6 C4 13.9250 -2.4510 35.7600
1 H4 13.7320 -3.4840 36.0340
6 C5 12.9410 -1.6980 35.0950
6 C6 13.2220 -0.3590 34.7690
1 H6 12.4850 0.2550 34.2600
7 N1B 16.7520 -0.0350 36.0060
6 C7 17.4100 -0.1760 37.3570
1 H71 16.6620 -0.0460 38.1460
1 H72 18.1610 0.6100 37.4940
6 C8 18.1330 -1.5320 37.6240
8 O1 19.2370 -1.7120 37.1300
8 O2 17.6010 -2.3130 38.4020
6 C9 17.6200 0.5500 34.9190
1 H91 17.1260 0.4260 33.9490
1 H92 18.5650 -0.0030 34.8740
6 C10 17.9970 2.0670 35.0210
8 O3B 18.5400 2.5710 34.0490
8 O4 17.7790 2.6970 36.0430
8 O5 14.6790 1.5170 34.7050
6 C11 14.3970 2.6110 35.6040
1 H111 15.0490 2.5670 36.4850
1 H112 13.3470 2.5810 35.9210
6 C12 14.6680 3.8870 34.7920
1 H121 15.7460 3.9570 34.6010
1 H122 14.1510 3.7850 33.8290
8 O6 14.2020 5.0900 35.4580
6 C13 14.3700 6.3310 34.8430
6 C14 14.9200 6.3950 33.5410
1 H14 15.2240 5.5010 33.0100
6 C15 15.1120 7.6200 32.9050
1 H15 15.5870 7.6380 31.9380
6 C16 14.7710 8.8120 33.5430
1 H16 14.9700 9.7670 33.0730
6 C17 14.2190 8.7740 34.8240
1 H17 13.9530 9.6980 35.3310
6 C18 14.0100 7.5540 35.4870
7 N2B 13.4190 7.6230 36.7450
6 C19 14.1600 8.1730 37.9370
1 H191 13.8570 7.6300 38.8380
1 H192 13.9060 9.2300 38.0740
6 C20 15.7140 8.0900 37.8730
8 O7 16.3370 8.9830 37.3170
8 O8 16.2600 7.1420 38.4140
6 C21 11.9240 7.7620 36.8170
1 H211 11.5670 7.4650 37.8090
1 H212 11.4550 7.0980 36.0830
6 C22 11.3840 9.2030 36.5470
8 O9 10.9850 9.4730 35.4210
8 O12 11.2750 9.9540 37.5040
Sqm.out
--------------------------------------------------------
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 =148
| QMMM: *** Selected Hamiltonian ***
| QMMM: AM1
| QMMM: *** Parameter sets in use ***
| 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: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: O : 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 = 261
| QMMM: diag iterations used for timing = 3
| QMMM:
| QMMM: Internal diag routine = 0.205025 seconds
| QMMM: Dspev diag routine = 0.258365 seconds
| QMMM: Dspevd diag routine = 0.148434 seconds
| QMMM: Dspevx diag routine = 0.414069 seconds
| QMMM: Dsyev diag routine = 0.278998 seconds
| QMMM: Dsyevd diag routine = 0.165442 seconds
| QMMM: Dsyevr diag routine = 0.149571 seconds
| QMMM:
| QMMM: Pseudo diag routine = 0.100784 seconds
| QMMM:
| QMMM: Using dspevd routine (diag_routine=3).
QMMM: QM Region Cartesian Coordinates (*=link atom)
QMMM: QM_NO. MM_NO. ATOM X Y Z
QMMM: 1 1 N 9.1040 -6.7210 26.4410
QMMM: 2 2 H 9.1690 -6.5740 25.4320
QMMM: 3 3 C 9.9420 -7.8090 27.0140
QMMM: 4 4 H 9.3410 -8.3480 27.7580
QMMM: 5 5 C 11.1890 -7.2630 27.7800
QMMM: 6 6 O 12.3330 -7.6280 27.5710
QMMM: 7 7 C 10.3350 -8.8070 25.8850
QMMM: 8 8 H 10.9390 -9.6180 26.3130
QMMM: 9 9 H 10.9740 -8.2810 25.1640
QMMM: 10 10 C 9.1110 -9.4240 25.1500
QMMM: 11 11 H 8.4540 -8.6320 24.7680
QMMM: 12 12 H 8.5140 -9.9960 25.8720
QMMM: 13 13 C 9.5070 -10.3530 23.9760
QMMM: 14 14 H 10.1360 -11.1660 24.3570
QMMM: 15 15 H 8.5990 -10.8180 23.5690
QMMM: 16 16 C 10.2540 -9.6280 22.8290
QMMM: 17 17 H 11.1770 -9.1840 23.2130
QMMM: 18 18 H 10.5110 -10.3530 22.0540
QMMM: 19 19 N 9.4610 -8.5280 22.1660
QMMM: 20 20 H 9.3840 -7.6860 22.7680
QMMM: 21 21 H 8.4990 -8.8150 21.9010
QMMM: 22 22 H 9.8610 -8.2430 21.2550
QMMM: 23 23 N 10.9120 -6.3230 28.7480
QMMM: 24 24 H 9.9260 -6.1160 28.8990
QMMM: 25 25 C 11.9610 -5.6750 29.5780
QMMM: 26 26 H 12.7610 -5.2970 28.9290
QMMM: 27 27 H 12.3920 -6.4180 30.2600
QMMM: 28 28 C 11.4320 -4.4960 30.4170
QMMM: 29 29 N 12.3170 -4.0210 31.3580
QMMM: 30 30 H 13.2250 -4.4590 31.4090
QMMM: 31 31 O 10.3240 -4.0140 30.2490
QMMM: 32 32 C 11.6820 -3.4430 33.6900
QMMM: 33 33 H 10.7180 -3.9650 33.6310
QMMM: 34 34 H 12.4240 -4.1840 34.0120
QMMM: 35 35 C 12.0480 -2.9170 32.2850
QMMM: 36 36 H 11.2360 -2.2900 31.8960
QMMM: 37 37 H 12.9530 -2.2990 32.3500
QMMM: 38 38 C 11.5870 -2.3150 34.7500
QMMM: 39 39 H 10.8900 -1.5430 34.3980
QMMM: 40 40 H 11.1410 -2.7270 35.6650
QMMM: 41 41 C 7.2370 -5.1840 26.2300
QMMM: 42 42 H 6.7660 -5.8440 25.4920
QMMM: 43 43 H 6.4590 -4.7060 26.8350
QMMM: 44 44 H 7.8030 -4.4150 25.6940
QMMM: 45 45 C 8.1640 -5.9920 27.1150
QMMM: 46 46 O 8.1080 -5.9710 28.3290
QMMM: 47 47 C 14.4660 0.2150 35.0860
QMMM: 48 48 C 15.4730 -0.5490 35.7330
QMMM: 49 49 C 15.1740 -1.8830 36.0670
QMMM: 50 50 H 15.9290 -2.4910 36.5530
QMMM: 51 51 C 13.9250 -2.4510 35.7600
QMMM: 52 52 H 13.7320 -3.4840 36.0340
QMMM: 53 53 C 12.9410 -1.6980 35.0950
QMMM: 54 54 C 13.2220 -0.3590 34.7690
QMMM: 55 55 H 12.4850 0.2550 34.2600
QMMM: 56 56 N 16.7520 -0.0350 36.0060
QMMM: 57 57 C 17.4100 -0.1760 37.3570
QMMM: 58 58 H 16.6620 -0.0460 38.1460
QMMM: 59 59 H 18.1610 0.6100 37.4940
QMMM: 60 60 C 18.1330 -1.5320 37.6240
QMMM: 61 61 O 19.2370 -1.7120 37.1300
QMMM: 62 62 O 17.6010 -2.3130 38.4020
QMMM: 63 63 C 17.6200 0.5500 34.9190
QMMM: 64 64 H 17.1260 0.4260 33.9490
QMMM: 65 65 H 18.5650 -0.0030 34.8740
QMMM: 66 66 C 17.9970 2.0670 35.0210
QMMM: 67 67 O 18.5400 2.5710 34.0490
QMMM: 68 68 O 17.7790 2.6970 36.0430
QMMM: 69 69 O 14.6790 1.5170 34.7050
QMMM: 70 70 C 14.3970 2.6110 35.6040
QMMM: 71 71 H 15.0490 2.5670 36.4850
QMMM: 72 72 H 13.3470 2.5810 35.9210
QMMM: 73 73 C 14.6680 3.8870 34.7920
QMMM: 74 74 H 15.7460 3.9570 34.6010
QMMM: 75 75 H 14.1510 3.7850 33.8290
QMMM: 76 76 O 14.2020 5.0900 35.4580
QMMM: 77 77 C 14.3700 6.3310 34.8430
QMMM: 78 78 C 14.9200 6.3950 33.5410
QMMM: 79 79 H 15.2240 5.5010 33.0100
QMMM: 80 80 C 15.1120 7.6200 32.9050
QMMM: 81 81 H 15.5870 7.6380 31.9380
QMMM: 82 82 C 14.7710 8.8120 33.5430
QMMM: 83 83 H 14.9700 9.7670 33.0730
QMMM: 84 84 C 14.2190 8.7740 34.8240
QMMM: 85 85 H 13.9530 9.6980 35.3310
QMMM: 86 86 C 14.0100 7.5540 35.4870
QMMM: 87 87 N 13.4190 7.6230 36.7450
QMMM: 88 88 C 14.1600 8.1730 37.9370
QMMM: 89 89 H 13.8570 7.6300 38.8380
QMMM: 90 90 H 13.9060 9.2300 38.0740
QMMM: 91 91 C 15.7140 8.0900 37.8730
QMMM: 92 92 O 16.3370 8.9830 37.3170
QMMM: 93 93 O 16.2600 7.1420 38.4140
QMMM: 94 94 C 11.9240 7.7620 36.8170
QMMM: 95 95 H 11.5670 7.4650 37.8090
QMMM: 96 96 H 11.4550 7.0980 36.0830
QMMM: 97 97 C 11.3840 9.2030 36.5470
QMMM: 98 98 O 10.9850 9.4730 35.4210
QMMM: 99 99 O 11.2750 9.9540 37.5040
--------------------------------------------------------------------------------
RESULTS
--------------------------------------------------------------------------------
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.2315E+07 DeltaE = 0.3983E+02 DeltaP = 0.2160E+00
QMMM: Smallest DeltaE = -0.3798E-01 DeltaP = 0.4546E+00 Step = 895
*****************************
Michael Shokhen, PhD
Associate Professor
Department of Chemistry
Bar Ilan University,
Ramat Gan, 52900
Israel
email: shokhen.mail.biu.ac.il<https://webmail.biu.ac.il/owa/redir.aspx?C=a160ef9b9a6b4d06992402715d3ee465&URL=mailto%3ashokhen%40mail.biu.ac.il>
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Received on Mon Mar 11 2019 - 04:30:02 PDT
