./Stage_2/parameters.dat output for 497: From job 490, 400_5_1500 500ps 50000*C2H+500*H, 0.1eV, +/-0 EVAC ON_1000

Status: finished

ReaxFF forcefield
 39 ! Number of general parameters
  50.000000
  9.546900
  1.672500
  1.611500
  10.582700
  60.485000
  1.058800
  0.150900
  12.117600
  13.305600
  -23.842400
  0.000000
  10.000000
  2.879300
  33.866700
  6.089100
  1.056300
  2.038400
  6.143100
  6.929000
  0.398900
  3.995400
  -2.483700
  5.779600
  10.000000
  1.948700
  -1.232700
  2.164500
  1.559100
  0.100000
  0.790300
  0.699100
  50.000000
  1.851200
  0.500000
  20.000000
  5.000000
  2.000000
  0.790300
 3 ! Nr of atoms;r_s;valency;mass;r_vdw;epsilon;gamma;r_pi;valency_e;
                    alpha;gamma_w;valency_boc;p_ovun5;n.u.;chi;eta;p_hbond;
                    r_pi_pi;p_lp2;n.u.;b_o_131;b_o_132;b_o_133;n.u.;n.u.;
                    p_ovun2;p_val3;n.u.;valency_val;p_val5;rcore2;ecore2;acore2
 C 1.367400 4.000000 12.000000 2.045300 0.144400 0.848500 1.170600 4.000000
    9.000000 1.500000 4.000000 30.000000 79.554800 4.844600 7.000000 0.000000
    1.116800 0.000000 181.000000 14.273200 24.440600 6.731300 0.856300 0.000000
    -4.102100 5.000000 1.056400 4.000000 2.966300 0.000000 0.000000 0.000000
 H 0.893000 1.000000 1.008000 1.355000 0.093000 0.820300 -0.100000 1.000000
    8.223000 33.289400 1.000000 0.000000 121.125000 3.724800 9.609300 1.000000
    -0.100000 0.000000 55.187800 3.040800 2.419700 0.000300 1.069800 0.000000
    -19.457100 4.273300 1.033800 1.000000 2.879300 0.000000 0.000000 0.000000
 Si 2.017500 4.000000 28.060000 2.047300 0.183500 0.892500 1.296200 4.000000
    12.358800 1.252300 4.000000 21.711500 139.930900 4.698800 6.000000 0.000000
    -1.000000 0.000000 128.203100 8.789500 23.929800 0.838100 0.856300 0.000000
    -4.752500 2.160700 1.033800 4.000000 2.579100 0.000000 0.000000 0.000000
 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
           		 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
 1 1 80.88650 107.99440 52.06360 0.52180 -0.36360 1.00000 34.98760 0.77690
     6.12440 -0.16930 8.08040 1.00000 -0.05860 8.18500 1.00000 0.00000
 1 2 180.63090 0.00000 0.00000 -0.47940 0.00000 1.00000 6.00000 0.62810
     12.22020 1.00000 0.00000 1.00000 -0.06700 6.81580 0.00000 0.00000
 2 2 153.39340 0.00000 0.00000 -0.46000 0.00000 1.00000 6.00000 0.73000
     6.25000 1.00000 0.00000 1.00000 -0.07900 6.05520 0.00000 0.00000
 1 3 90.88200 95.02330 0.00000 0.59300 -0.55580 1.00000 17.21170 0.39230
     1.04260 -0.23780 10.11630 1.00000 -0.07250 5.90790 1.00000 0.00000
 2 3 250.00000 0.00000 0.00000 -0.71280 0.00000 1.00000 6.00000 0.11860
     18.57900 1.00000 0.00000 1.00000 -0.07310 7.49830 0.00000 0.00000
 3 3 89.54350 47.87750 30.00000 0.60580 -0.30000 1.00000 16.00000 0.01460
     0.32870 -0.17770 4.65120 1.00000 -0.06060 7.89450 0.00000 0.00000
 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
 1 2 0.12000 1.38610 9.85610 1.12540 -1.00000 -1.00000
 1 3 0.02870 2.09660 12.96070 1.73830 1.58400 -1.00000
 2 3 0.16590 1.40000 11.70540 1.34370 -1.00000 -1.00000
 18 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
 1 1 1 74.90850 44.75140 0.91440 0.00000 0.00500 0.35560 2.57150
 1 1 2 68.02940 13.47220 5.58190 0.00000 0.68490 0.00000 1.00310
 1 1 3 72.79600 7.28890 5.14800 0.00000 4.60640 0.00000 2.68230
 1 2 1 0.00000 7.50000 5.00000 0.00000 0.00000 0.00000 1.04000
 1 2 2 0.00000 0.00000 6.00000 0.00000 0.00000 0.00000 1.04000
 1 2 3 0.00000 2.50000 1.00000 0.00000 1.00000 0.00000 1.25000
 1 3 1 69.17090 18.92680 2.12260 0.00000 1.00310 0.00000 1.04000
 1 3 2 71.87080 14.68640 2.47020 0.00000 1.00000 0.00000 1.04000
 1 3 3 68.99020 19.70210 2.05870 0.00000 1.00310 0.00000 1.04000
 2 1 2 68.45750 22.12350 1.29370 0.00000 3.00000 0.00000 1.50090
 2 1 3 72.64030 13.69640 2.47020 0.00000 1.00000 0.00000 1.04000
 2 2 2 0.00000 27.92130 5.86350 0.00000 0.00000 0.00000 1.04000
 2 2 3 0.00000 47.13000 6.00000 0.00000 1.63710 0.00000 1.04000
 2 3 2 75.79830 14.41320 2.86400 0.00000 4.00000 0.00000 1.04000
 2 3 3 77.26160 5.01900 7.89440 0.00000 4.00000 0.00000 1.04000
 3 1 3 68.64530 18.73770 2.04960 0.00000 1.00310 0.00000 1.04000
 3 2 3 0.00000 27.42060 6.00000 0.00000 1.63710 0.00000 1.04000
 3 3 3 77.47460 39.12760 0.86070 0.00000 0.00240 0.00000 1.28990
 20 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n.u
 1 1 1 1 2.12070 26.87130 0.51600 -9.00000 -2.83940 0.00000 0.00000
 1 1 1 2 1.46580 44.12510 0.44110 -5.31200 -2.18940 0.00000 0.00000
 1 1 1 3 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000
 1 2 3 1 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 1 2 3 2 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 1 2 3 3 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 2 1 1 1 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000
 2 1 1 2 1.47870 40.51280 0.43960 -5.27560 -3.00000 0.00000 0.00000
 2 1 1 3 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000
 2 2 3 1 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 2 2 3 2 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 2 2 3 3 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 2 3 3 2 0.00000 0.00000 0.06400 -2.44260 0.00000 0.00000 0.00000
 2 3 3 3 0.00000 0.00000 0.15870 -2.44260 0.00000 0.00000 0.00000
 3 1 1 1 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000
 3 1 1 2 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000
 3 1 1 3 0.00000 50.00000 0.30000 -4.00000 -2.00000 0.00000 0.00000
 3 2 3 1 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 3 2 3 2 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 3 2 3 3 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
 0 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1