./iterations/neb0_image08_iter13_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.423170856221E+04 0.42317E+04 -0.23857E+05 2892 0.117E+03
DAV: 2 -0.425940482672E+03 -0.46576E+04 -0.45580E+04 3357 0.329E+02
DAV: 3 -0.942279423031E+03 -0.51634E+03 -0.51406E+03 3120 0.118E+02
DAV: 4 -0.954683763102E+03 -0.12404E+02 -0.12359E+02 3183 0.197E+01
DAV: 5 -0.955092862034E+03 -0.40910E+00 -0.40857E+00 3174 0.323E+00 0.810E+01
DAV: 6 -0.847082255155E+03 0.10801E+03 -0.47096E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846607082270E+03 0.47517E+00 -0.14387E+01 3543 0.604E+00 0.146E+01
DAV: 8 -0.846244081360E+03 0.36300E+00 -0.93487E-01 3165 0.232E+00 0.598E+00
DAV: 9 -0.846165675466E+03 0.78406E-01 -0.42841E-01 3174 0.150E+00 0.874E-01
DAV: 10 -0.846157680093E+03 0.79954E-02 -0.66910E-02 3120 0.604E-01 0.592E-01
DAV: 11 -0.846142593876E+03 0.15086E-01 -0.94478E-03 3435 0.331E-01 0.825E-01
DAV: 12 -0.846144606861E+03 -0.20130E-02 -0.32515E-03 3012 0.132E-01 0.585E-01
DAV: 13 -0.846141544043E+03 0.30628E-02 -0.36896E-03 3264 0.273E-01 0.474E-01
DAV: 14 -0.846139276907E+03 0.22671E-02 -0.10497E-02 3903 0.680E-01 0.505E-01
DAV: 15 -0.846146954183E+03 -0.76773E-02 -0.11641E-02 3642 0.593E-01 0.450E-01
DAV: 16 -0.846149608764E+03 -0.26546E-02 -0.91207E-03 3102 0.221E-01 0.404E-01
DAV: 17 -0.846150179002E+03 -0.57024E-03 -0.96162E-04 3084 0.567E-02 0.418E-01
DAV: 18 -0.846150956647E+03 -0.77764E-03 -0.94044E-05 3102 0.489E-02 0.420E-01
DAV: 19 -0.846148580342E+03 0.23763E-02 -0.46202E-03 3939 0.274E-01 0.457E-01
DAV: 20 -0.846151909983E+03 -0.33296E-02 -0.70508E-03 2994 0.197E-01 0.555E-01
DAV: 21 -0.846154998154E+03 -0.30882E-02 -0.30022E-03 4344 0.265E-01 0.609E-01
DAV: 22 -0.846159646433E+03 -0.46483E-02 -0.34179E-03 3489 0.298E-01 0.537E-01
DAV: 23 -0.846163593846E+03 -0.39474E-02 -0.42746E-03 3786 0.320E-01 0.460E-01
DAV: 24 -0.846163252022E+03 0.34182E-03 -0.19532E-03 3066 0.787E-02 0.486E-01
DAV: 25 -0.846163389907E+03 -0.13789E-03 -0.85306E-05 3174 0.208E-02 0.480E-01
DAV: 26 -0.846163744641E+03 -0.35473E-03 -0.28219E-05 2418 0.279E-02 0.476E-01
DAV: 27 -0.846168975613E+03 -0.52310E-02 -0.17090E-02 3102 0.376E-01 0.865E-01
DAV: 28 -0.846180001472E+03 -0.11026E-01 -0.32135E-02 3192 0.552E-01 0.142E+00
DAV: 29 -0.846180523972E+03 -0.52250E-03 -0.73490E-03 3093 0.160E-01 0.146E+00
DAV: 30 -0.846180891294E+03 -0.36732E-03 -0.10280E-04 3264 0.186E-02 0.147E+00
DAV: 31 -0.846182536981E+03 -0.16457E-02 -0.49042E-04 4164 0.111E-01 0.151E+00
DAV: 32 -0.846181978654E+03 0.55833E-03 -0.63153E-04 4542 0.132E-01 0.149E+00
DAV: 33 -0.846182750867E+03 -0.77221E-03 -0.84264E-04 4443 0.173E-01 0.153E+00
DAV: 34 -0.846182839087E+03 -0.88220E-04 -0.29154E-04 3084 0.469E-02 0.154E+00
DAV: 35 -0.846182554786E+03 0.28430E-03 -0.42792E-05 3021 0.259E-02 0.153E+00
DAV: 36 -0.846183971390E+03 -0.14166E-02 -0.54362E-04 4299 0.126E-01 0.155E+00
DAV: 37 -0.846206468246E+03 -0.22497E-01 -0.16018E-02 3777 0.426E-01 0.198E+00
DAV: 38 -0.846205544875E+03 0.92337E-03 -0.46139E-03 3129 0.130E-01 0.201E+00
DAV: 39 -0.846204360332E+03 0.11845E-02 -0.27924E-04 3651 0.846E-02 0.199E+00
DAV: 40 -0.846200835519E+03 0.35248E-02 -0.17414E-03 3957 0.148E-01 0.194E+00
DAV: 41 -0.846201456277E+03 -0.62076E-03 -0.46359E-04 3084 0.521E-02 0.194E+00
DAV: 42 -0.846202052504E+03 -0.59623E-03 -0.60033E-05 3021 0.172E-02 0.194E+00
DAV: 43 -0.846205174528E+03 -0.31220E-02 -0.34324E-04 3993 0.654E-02 0.200E+00
DAV: 44 -0.846206223164E+03 -0.10486E-02 -0.21798E-04 3093 0.267E-02 0.202E+00
DAV: 45 -0.846206144967E+03 0.78197E-04 -0.41815E-06 1905 0.424E-03 0.202E+00
DAV: 46 -0.846205988824E+03 0.15614E-03 -0.23769E-05 2274 0.245E-02 0.202E+00
DAV: 47 -0.846189665367E+03 0.16323E-01 -0.86735E-03 3156 0.233E-01 0.171E+00
DAV: 48 -0.846179992348E+03 0.96730E-02 -0.83145E-03 3102 0.231E-01 0.140E+00
DAV: 49 -0.846164240925E+03 0.15751E-01 -0.25019E-02 3129 0.429E-01 0.835E-01
DAV: 50 -0.846159073107E+03 0.51678E-02 -0.20097E-02 3237 0.377E-01 0.519E-01
DAV: 51 -0.846157359024E+03 0.17141E-02 -0.49835E-03 3156 0.188E-01 0.432E-01
DAV: 52 -0.846154004505E+03 0.33545E-02 -0.20429E-03 3903 0.191E-01 0.557E-01
DAV: 53 -0.846153652772E+03 0.35173E-03 -0.11727E-03 3039 0.598E-02 0.541E-01
DAV: 54 -0.846154257635E+03 -0.60486E-03 -0.10513E-04 3255 0.466E-02 0.477E-01
DAV: 55 -0.846156149097E+03 -0.18915E-02 -0.73670E-04 4281 0.119E-01 0.364E-01
DAV: 56 -0.846158090595E+03 -0.19415E-02 -0.18669E-03 3210 0.115E-01 0.363E-01
DAV: 57 -0.846159408582E+03 -0.13180E-02 -0.87431E-04 3795 0.112E-01 0.343E-01
DAV: 58 -0.846160594803E+03 -0.11862E-02 -0.83842E-04 3615 0.125E-01 0.326E-01
DAV: 59 -0.846161793103E+03 -0.11983E-02 -0.10307E-03 3480 0.132E-01 0.305E-01
DAV: 60 -0.846163080464E+03 -0.12874E-02 -0.93628E-04 3183 0.106E-01 0.308E-01
DAV: 61 -0.846164823501E+03 -0.17430E-02 -0.15416E-03 3885 0.153E-01 0.296E-01
DAV: 62 -0.846166179237E+03 -0.13557E-02 -0.13562E-03 3120 0.967E-02 0.318E-01
DAV: 63 -0.846168600991E+03 -0.24218E-02 -0.64670E-04 4875 0.115E-01 0.360E-01
DAV: 64 -0.846168700613E+03 -0.99622E-04 -0.35829E-04 3111 0.305E-02 0.370E-01
DAV: 65 -0.846168722381E+03 -0.21768E-04 -0.33722E-06 2031 0.428E-03 0.370E-01
DAV: 66 -0.846168623458E+03 0.98923E-04 -0.28948E-04 2976 0.529E-02 0.377E-01
DAV: 67 -0.846169025691E+03 -0.40223E-03 -0.80922E-05 3120 0.240E-02 0.389E-01
DAV: 68 -0.846167751894E+03 0.12738E-02 -0.25435E-04 3183 0.591E-02 0.383E-01
DAV: 69 -0.846165048240E+03 0.27037E-02 -0.72385E-04 4074 0.128E-01 0.351E-01
DAV: 70 -0.846165099769E+03 -0.51529E-04 -0.36104E-04 3093 0.267E-02 0.336E-01
DAV: 71 -0.846167692216E+03 -0.25924E-02 -0.72078E-04 3525 0.132E-01 0.349E-01
DAV: 72 -0.846167315217E+03 0.37700E-03 -0.20772E-04 3030 0.274E-02 0.352E-01
DAV: 73 -0.846166151014E+03 0.11642E-02 -0.93626E-05 2994 0.567E-02 0.336E-01
DAV: 74 -0.846162746499E+03 0.34045E-02 -0.14343E-03 4083 0.188E-01 0.270E-01
DAV: 75 -0.846159625473E+03 0.31210E-02 -0.36488E-03 4227 0.249E-01 0.188E-01
DAV: 76 -0.846159417094E+03 0.20838E-03 -0.21099E-03 3120 0.855E-02 0.165E-01
DAV: 77 -0.846157228705E+03 0.21884E-02 -0.14609E-03 4731 0.195E-01 0.227E-01
DAV: 78 -0.846156329900E+03 0.89880E-03 -0.92982E-04 3129 0.674E-02 0.266E-01
DAV: 79 -0.846156362331E+03 -0.32431E-04 -0.14802E-04 3003 0.237E-02 0.250E-01
DAV: 80 -0.846156536423E+03 -0.17409E-03 -0.89436E-06 2148 0.130E-02 0.239E-01
DAV: 81 -0.846147343202E+03 0.91932E-02 -0.23321E-03 4425 0.288E-01 0.694E-01
DAV: 82 -0.846144578234E+03 0.27650E-02 -0.15893E-03 3057 0.621E-02 0.678E-01
DAV: 83 -0.846144279575E+03 0.29866E-03 -0.49248E-05 3039 0.151E-02 0.680E-01
DAV: 84 -0.846153773164E+03 -0.94936E-02 -0.27389E-03 4839 0.335E-01 0.221E-01
DAV: 85 -0.846156637274E+03 -0.28641E-02 -0.22026E-03 3057 0.655E-02 0.236E-01
DAV: 86 -0.846157529398E+03 -0.89212E-03 -0.92335E-05 2976 0.512E-02 0.189E-01
DAV: 87 -0.846158895038E+03 -0.13656E-02 -0.58531E-04 4245 0.122E-01 0.160E-01
DAV: 88 -0.846159687088E+03 -0.79205E-03 -0.58115E-04 3246 0.714E-02 0.171E-01
DAV: 89 -0.846160180239E+03 -0.49315E-03 -0.21178E-04 3786 0.502E-02 0.179E-01
DAV: 90 -0.846160785846E+03 -0.60561E-03 -0.93943E-05 3201 0.559E-02 0.190E-01
DAV: 91 -0.846162069731E+03 -0.12839E-02 -0.35958E-04 3975 0.107E-01 0.211E-01
DAV: 92 -0.846163360601E+03 -0.12909E-02 -0.59652E-04 3822 0.932E-02 0.243E-01
DAV: 93 -0.846166068219E+03 -0.27076E-02 -0.80658E-04 4155 0.158E-01 0.295E-01
DAV: 94 -0.846168276840E+03 -0.22086E-02 -0.13189E-03 3354 0.121E-01 0.342E-01
DAV: 95 -0.846168092644E+03 0.18420E-03 -0.51180E-04 3084 0.392E-02 0.348E-01
DAV: 96 -0.846168771869E+03 -0.67923E-03 -0.21252E-05 2184 0.281E-02 0.354E-01
DAV: 97 -0.846168841820E+03 -0.69950E-04 -0.19077E-05 2481 0.661E-03 0.357E-01
DAV: 98 -0.846168676909E+03 0.16491E-03 -0.22800E-06 1950 0.756E-03 0.356E-01
DAV: 99 -0.846168649658E+03 0.27251E-04 -0.21891E-06 1986 0.675E-03 0.354E-01
DAV: 100 -0.846166162355E+03 0.24873E-02 -0.42568E-04 4011 0.114E-01 0.316E-01
DAV: 101 -0.846162908941E+03 0.32534E-02 -0.16582E-03 4290 0.188E-01 0.251E-01
DAV: 102 -0.846160674136E+03 0.22348E-02 -0.19880E-03 4173 0.191E-01 0.195E-01
DAV: 103 -0.846160640535E+03 0.33601E-04 -0.11926E-03 3120 0.679E-02 0.178E-01
DAV: 104 -0.846160528100E+03 0.11243E-03 -0.42420E-05 3003 0.200E-02 0.177E-01
DAV: 105 -0.846161113663E+03 -0.58556E-03 -0.74276E-05 3066 0.490E-02 0.186E-01
DAV: 106 -0.846160688527E+03 0.42514E-03 -0.82700E-05 3138 0.746E-02 0.184E-01
DAV: 107 -0.846161175023E+03 -0.48650E-03 -0.76093E-05 3156 0.410E-02 0.192E-01
DAV: 108 -0.846161168340E+03 0.66834E-05 -0.38698E-05 2976 0.964E-03
1 F= -.84616117E+03 E0= -.84616523E+03 d E =0.121871E-01