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DATE: 2012-01-06 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Liu, Liu, Zybin, Sun and Goddard, J Phys Chem A, 115, 11016-11022 (2011) COMMENT: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter
29.8953 !Valency angle conjugation parameter
216.5421 !Triple bond stabilisation parameter
12.2245 !Triple bond stabilisation parameter
0.0000 !C2-correction
1.0701 !Undercoordination parameter
7.5000 !Triple bond stabilisation parameter
11.9083 !Undercoordination parameter
13.3822 !Undercoordination parameter
-10.9834 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
3.3976 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.0283 !Double bond/angle parameter: overcoord
0.0570 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.8374 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.8820 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1861 !Conjugation
1.5591 !vdWaals shielding
0.0100 !Cutoff for bond order (*100)
4.8414 !Valency angle conjugation parameter
3.5857 !Overcoordination parameter
38.6472 !Overcoordination parameter
2.1533 !Valency/lone pair parameter
0.5000 !Not used
1.0000 !Scale factor (d) in dispersion
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
6.9784 !Valency angle conjugation parameter
7 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3742 4.0000 12.0000 1.9684 0.1723 0.8712 1.2385 4.0000
8.7696 100.0000 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000
1.2104 0.0000 183.8108 5.7419 33.3951 11.9957 0.8563 0.0000
-2.8983 4.7820 1.0564 4.0000 2.9663 1.6737 0.1421 14.0707
0.0001 1.9255
H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000
9.1506 100.0000 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000
-0.1000 0.0000 58.4369 3.8461 3.2540 1.0000 1.0698 0.0000
-15.7683 2.1504 1.0338 1.0000 2.8793 1.2669 0.0139 12.4538
0.0001 1.4430
O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000
9.9926 100.0000 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000
0.9909 14.7235 69.2921 9.1371 1.6258 0.1863 0.9745 0.0000
-3.5965 2.5000 1.0493 4.0000 2.9225 1.7221 0.1670 13.9991
623.8417 1.7500
N 1.2456 3.0000 14.0000 2.0437 0.1035 0.8712 1.1911 5.0000
9.8823 100.0000 4.0000 32.4758 100.0000 6.8453 6.8349 2.0000
1.0636 0.0276 127.9672 2.2169 2.8632 2.4419 0.9745 0.0000
-4.0959 2.0047 1.0183 4.0000 2.8793 1.5967 0.1649 13.9888
1240.001 1.8300
S 1.9647 2.0000 32.0600 2.0783 0.2176 1.0336 1.5386 6.0000
9.9676 5.0812 4.0000 35.1648 112.1416 6.5000 8.2545 2.0000
1.4703 9.4922 70.0338 8.5146 28.0801 8.5010 0.9745 0.0000
-10.0773 2.7466 1.0338 6.2998 2.8793 1.8000 0.0000 14.0000
180.0000 2.0783
Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
-1.0000 0.0000 126.5331 6.4918 8.5961 0.2368 0.8563 0.0000
-3.8112 3.1873 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
180.0000 2.2042
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
180.0000 2.0000
18 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
1 1 141.9346 113.4487 67.6027 0.1554 -0.3045 1.0000 30.4515 0.4283
0.0801 -0.2113 8.5395 1.0000 -0.0933 6.6967 1.0000 0.0000
1 2 163.6889 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5921
12.1053 1.0000 0.0000 1.0000 -0.0097 8.6351 0.0000 0.0000
2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503
9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000
1 3 159.7219 116.8921 77.9315 -0.4324 -0.1742 1.0000 15.0019 0.5160
1.2934 -0.3079 7.0252 1.0000 -0.1543 4.5116 0.0000 0.0000
3 3 108.9631 158.3501 42.0558 0.1226 -0.1324 1.0000 28.5716 0.2545
1.0000 -0.2656 8.6489 1.0000 -0.1000 6.8482 1.0000 0.0000
1 4 128.9104 171.2945 100.5836 -0.1306 -0.4948 1.0000 26.7458 0.4489
0.3746 -0.3549 7.0000 1.0000 -0.1248 4.9232 1.0000 0.0000
3 4 85.0402 118.8680 75.7263 0.7080 -0.1062 1.0000 16.6913 0.2407
0.3535 -0.1906 8.4054 1.0000 -0.1154 5.6575 1.0000 0.0000
4 4 160.6599 73.3721 154.2849 -0.7107 -0.1462 1.0000 12.0000 0.6826
0.9330 -0.1434 10.6712 1.0000 -0.0890 4.6486 1.0000 0.0000
2 3 219.7016 0.0000 0.0000 -0.6643 0.0000 1.0000 6.0000 0.9854
5.1146 1.0000 0.0000 1.0000 -0.0532 5.1189 0.0000 0.0000
2 4 208.0443 0.0000 0.0000 -0.3923 0.0000 1.0000 6.0000 0.3221
10.5505 1.0000 0.0000 1.0000 -0.0690 6.2949 0.0000 0.0000
1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530
0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000
2 5 128.6090 0.0000 0.0000 -0.5555 0.0000 1.0000 6.0000 0.4721
10.8735 1.0000 0.0000 1.0000 -0.0242 9.1937 1.0000 0.0000
3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
10 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0464 1.8296 9.9214 1.0029 -1.0000 -1.0000 0.0000
2 3 0.0403 1.6913 10.4801 0.8774 -1.0000 -1.0000 0.0000
2 4 0.0524 1.7325 10.1306 0.9982 -1.0000 -1.0000 294.9500
1 3 0.1028 1.9277 9.1521 1.3399 1.1104 1.1609 631.8500
1 4 0.2070 1.7366 9.5916 1.2960 1.2008 1.1262 650.0000
3 4 0.0491 1.7025 10.6101 1.3036 1.1276 1.0173 880.0000
2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000 0.0000
3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000 0.0000
1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031 0.0000
2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000 0.0000
62 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 74.0317 32.2712 0.9501 0.0000 0.1780 10.5736 1.0400
1 1 2 70.6558 14.3658 5.3224 0.0000 0.0058 0.0000 1.0400
2 1 2 76.7339 14.4217 3.3631 0.0000 0.0127 0.0000 1.0400
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 65.1700 8.0170 7.5000 0.0000 0.2028 10.0000 1.0400
3 1 3 71.7582 26.7070 6.0466 0.0000 0.2000 0.0000 1.8525
1 1 4 65.4228 43.9870 1.5602 0.0000 0.2000 10.0000 1.8525
3 1 4 73.7046 23.8131 3.9811 0.0000 0.2000 0.0000 1.8525
4 1 4 65.6602 40.5852 1.8122 0.0000 0.2000 0.0000 1.8525
2 1 3 56.4426 17.6020 5.3044 0.0000 0.9699 0.0000 1.1272
2 1 4 71.0777 9.1462 3.4142 0.0000 0.9110 0.0000 1.0400
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
1 3 1 72.1018 38.4720 1.3926 0.0000 0.4785 0.0000 1.2984
1 3 3 89.9987 44.9806 0.5818 0.0000 0.7472 0.0000 1.2639
1 3 4 70.3281 12.9371 7.5000 0.0000 0.7472 0.0000 1.2639
3 3 3 84.2807 24.1938 2.1695 -10.0000 0.7472 0.0000 1.2639
3 3 4 84.2585 44.1039 0.9185 0.0000 0.7472 0.0000 1.2639
4 3 4 74.2312 25.7005 4.3943 0.0000 0.7472 0.0000 1.2639
1 3 2 89.0416 36.9460 0.4569 0.0000 2.7636 0.0000 2.0494
2 3 3 81.1709 4.2886 6.5904 0.0000 3.0000 0.0000 1.2618
2 3 4 75.9203 44.9675 0.8889 0.0000 3.0000 0.0000 1.2618
2 3 2 82.2020 12.7165 3.9296 0.0000 0.2765 0.0000 1.0470
1 4 1 68.3788 18.3716 1.8893 0.0000 2.4132 0.0000 1.3993
1 4 3 86.5585 37.6814 1.1611 0.0000 1.7325 0.0000 1.0440
1 4 4 74.4818 12.0954 7.5000 0.0000 1.7325 0.0000 1.0440
3 4 3 78.5850 44.3389 1.3239 -26.2246 1.7325 40.0000 1.0440
3 4 4 77.6245 32.0866 1.8889 -0.9193 1.7325 0.0000 1.0440
4 4 4 66.4718 15.9087 7.5000 0.0000 1.7325 0.0000 1.0440
1 4 2 90.0000 33.6636 1.1051 0.0000 0.2638 0.0000 1.1376
2 4 3 83.8493 44.9000 1.3580 0.0000 0.5355 0.0000 2.5279
2 4 4 78.7452 24.2010 3.7481 0.0000 0.5355 0.0000 2.5279
2 4 2 55.8679 14.2331 2.9225 0.0000 0.2000 0.0000 2.9932
1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 1 5 74.4180 33.4273 1.7018 0.1463 0.5000 0.0000 1.6178
1 5 1 79.7037 28.2036 1.7073 0.1463 0.5000 0.0000 1.6453
2 1 5 63.3289 29.4225 2.1326 0.0000 0.5000 0.0000 3.0000
1 5 2 85.9449 38.3109 1.2492 0.0000 0.5000 0.0000 1.1000
1 5 5 85.6645 40.0000 2.9274 0.1463 0.5000 0.0000 1.3830
2 5 2 83.8555 5.1317 0.4377 0.0000 0.5000 0.0000 3.0000
2 5 5 97.0064 32.1121 2.0242 0.0000 0.5000 0.0000 2.8568
6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
31 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000
1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000
2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 3 0 1.7254 86.0769 0.3440 -4.2330 -2.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 3 3 0 1.2314 116.5137 0.5599 -4.1412 0.0000 0.0000 0.0000
0 1 4 0 -1.3258 149.8644 0.4790 -7.1541 -2.0000 0.0000 0.0000
0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 3 4 0 1.3168 57.0732 0.2679 -4.1516 -2.0000 0.0000 0.0000
0 4 4 0 2.0000 75.3685 -0.7852 -9.0000 -2.0000 0.0000 0.0000
0 1 1 0 0.0930 18.6070 -1.3191 -9.0000 -1.0000 0.0000 0.0000
4 1 4 4 -2.0000 20.6655 -1.5000 -9.0000 -2.0000 0.0000 0.0000
0 1 5 0 4.0885 78.7058 0.1174 -2.1639 0.0000 0.0000 0.0000
0 5 5 0 -0.0170 -56.0786 0.6132 -2.2092 0.0000 0.0000 0.0000
0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
1 1 3 3 1.2707 21.6200 1.5000 -9.0000 -2.0000 0.0000 0.0000
1 3 3 1 -1.8804 79.9255 -1.5000 -4.1940 -2.0000 0.0000 0.0000
3 1 3 3 -2.0000 22.5092 1.5000 -8.9500 -2.0000 0.0000 0.0000
1 4 4 3 0.1040 70.1152 0.5284 -3.5026 -2.0000 0.0000 0.0000
1 1 3 4 1.2181 119.6186 -1.5000 -7.0635 -2.0000 0.0000 0.0000
2 1 3 4 -2.0000 156.6604 1.1004 -7.3729 -2.0000 0.0000 0.0000
1 3 4 3 2.0000 96.6281 -1.5000 -3.8076 -2.0000 0.0000 0.0000
1 1 4 2 -2.0000 147.2445 -1.5000 -7.0142 -2.0000 0.0000 0.0000
1 1 4 3 -2.0000 47.8326 -1.5000 -9.0000 -2.0000 0.0000 0.0000
2 3 4 3 -0.2997 152.9040 -1.5000 -4.4564 -2.0000 0.0000 0.0000
2 4 4 3 0.1040 70.1152 0.5284 -3.5026 -2.0000 0.0000 0.0000
9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1845 -2.3549 3.0582 19.1627
3 2 4 1.6658 -3.8907 3.0582 19.1627
4 2 3 1.8738 -3.5421 3.0582 19.1627
4 2 4 1.8075 -4.1846 3.0582 19.1627
3 2 5 2.6644 -3.0000 3.0000 3.0000
4 2 5 4.0476 -3.0000 3.0000 3.0000
5 2 3 2.1126 -4.5790 3.0000 3.0000
5 2 4 2.2066 -5.7038 3.0000 3.0000
5 2 5 1.9461 -4.0000 3.0000 3.0000
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