PcDNIW.0 trac(!.:$]P2w0c>Ku|x:d,`71cϲ/@|,}VO@#h#iwVwc2/|4)hb; $aT./ 1b֋ҝڷWEX5ErcKP0ӖU-lHƤy#+;=-v0jrWL-9&$c#F:մK `+Oc\p[%Z;SitELmrd{dnob              !"#$%&'()*+,-bmysCCCCNCCCCCCCCCCCCCNCCHHHHHHHHHHHHHHHHHHHHHHHHLpPYTp+ilyCiloSdnRZp`0 TNIp{j{YgYx*sGdz! cgCv/o $j}s/ Qt{xvgTg%zk 1i9tHy d}z dw g҄xwxvՀKrlp4vpEp Mv=pr(Bun }X u;pmzp/]ovOmjm2@4pnjmUHxa7u .xUx  Zwx qLz  yؚs (~Lx<x 'xЯx  XvOdx!+\nr"NOo~Bg#.dkxl$mon%jXm&mm'-ƿn(' ^ńj)'8ʼnoQl*<TnL+*o^l,*Doi-kkORTSGSMc%PiDNIWGSMcGSMpTXETMessage# CBALMessageSMApIAMtAtoms ԥc&\CBALAtomsMessageMessagesYZf,6h0HzBt'{#wso k  g  c j  f b ^ZVRYU8j2dSM>Warning: Arbitrary dihedral chosen for C(16)-C(17)-C(18)-N(19) Adding lone pairs to N(19) (Separating coincident atoms: H(28) H(29) (Separating coincident atoms: H(22) H(23) ?Pi System: 8 9 10 11 3 4 5 6 12 13 14 7 15 7Warning: Some parameters are unconfirmed (Quality = 2).  Stretch: 4503.3271  Bend: 1249.6119  Stretch-Bend: -29.8636  Torsion: 2.7500  Non-1,4 VDW: 99.4913  1,4 VDW: 775.4863 Total: 6600.8027    Stretch: 2.6426  Bend: 7.0637  Stretch-Bend: 1.0098  Torsion: 0.4890  Non-1,4 VDW: 0.6733  1,4 VDW: 17.8481  Dipole/Dipole: -0.2292 Total: 29.4972 7Warning: Some parameters are unconfirmed (Quality = 2). < Time Total Energy Potential Energy Temperature < 0.010 29.789 0.177 29.660 0.116 0.95 0.51 < 0.020 30.043 0.019 29.698 0.081 2.52 0.55 < 0.030 30.298 0.158 29.757 0.106 3.94 0.65 < 0.040 30.636 0.038 29.904 0.090 5.34 0.80 < 0.050 30.882 0.059 29.991 0.060 6.49 0.45 < 0.060 30.925 0.024 29.756 0.108 8.53 0.66 < 0.070 31.242 0.168 29.776 0.147 10.69 0.86 < 0.080 31.632 0.107 29.860 0.091 12.92 1.07 < 0.090 32.032 0.116 29.915 0.154 15.44 1.35 ! !< 0.100 32.251 0.042 29.882 0.162 17.28 1.23!" "< 0.110 32.569 0.073 29.933 0.112 19.23 0.73"# #< 0.120 32.636 0.035 29.656 0.142 21.73 0.89#$ $< 0.130 33.010 0.199 29.727 0.195 23.94 1.11$% %< 0.140 33.312 0.029 29.822 0.171 25.46 1.34%& &< 0.150 33.448 0.029 29.622 0.179 27.90 1.25&' '< 0.160 33.629 0.110 29.561 0.164 29.66 1.13'( (< 0.170 34.244 0.151 29.969 0.147 31.18 0.87() )< 0.180 34.415 0.040 29.889 0.155 33.01 1.05)* *< 0.190 34.512 0.040 29.794 0.189 34.41 1.28*+ +< 0.200 34.619 0.139 29.679 0.143 36.03 1.26+, ,GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.1708,- -< 0.210 35.018 0.091 30.035 0.179 36.35 1.22-. .< 0.220 34.916 0.062 29.890 0.170 36.65 1.19./ /< 0.230 35.315 0.152 29.977 0.245 38.94 1.07/0 0< 0.240 35.604 0.101 30.117 0.218 40.01 1.3501 1< 0.250 35.917 0.097 30.364 0.217 40.50 1.7412 2< 0.260 36.084 0.059 30.390 0.188 41.53 1.3523 3< 0.270 36.321 0.040 30.573 0.241 41.91 1.6334 4< 0.280 36.360 0.086 30.493 0.354 42.79 2.1645 5< 0.290 36.719 0.099 30.839 0.256 42.89 1.3656 6< 0.300 36.860 0.075 31.038 0.269 42.46 1.9567 7< 0.310 37.102 0.087 31.325 0.290 42.13 2.1478 8< 0.320 37.500 0.153 31.841 0.283 41.27 1.5789 9< 0.330 37.625 0.122 32.040 0.289 40.74 2.129: :< 0.340 37.504 0.102 31.895 0.297 40.91 2.10:; ;< 0.350 37.854 0.103 31.974 0.314 42.88 1.69;< << 0.360 38.244 0.148 32.354 0.220 42.96 2.19<= =< 0.370 38.170 0.121 32.246 0.340 43.21 2.00=> >< 0.380 38.286 0.257 32.015 0.267 45.73 1.21>? ?< 0.390 39.186 0.109 32.739 0.173 47.02 1.40?@ @< 0.400 39.016 0.121 32.143 0.151 50.13 0.82@A AGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0338AB B< 0.410 38.879 0.030 31.578 0.092 53.25 0.83BC C< 0.420 39.376 0.228 31.122 0.224 60.20 2.61CD D< 0.430 39.911 0.035 31.283 0.302 62.93 2.33DE E< 0.440 39.850 0.037 30.845 0.170 65.67 1.20EF F(Dynamics terminated because (1131307884)FG G7Warning: Some parameters are unconfirmed (Quality = 2).GH H Stretch: 5.0389HI I Bend: 8.6665IJ J Stretch-Bend: 1.2055JK K Torsion: -1.1949KL L Non-1,4 VDW: 0.4063LM M 1,4 VDW: 17.2700MN N Dipole/Dipole: -0.2809NO OTotal: 31.1115OP Ps Iteration 309: Minimization terminated normally because the gradient norm is less than the minimum gradient normPQ Q Stretch: 2.9244QR R Bend: 6.9634RS S Stretch-Bend: 1.0579ST T Torsion: -2.8148TU U Non-1,4 VDW: 0.7355UV V 1,4 VDW: 17.6957VW W Dipole/Dipole: -0.2808WX XTotal: 26.2814XY Y%d,1wR@dnbpDNIWPdnbtDNIWVTMpDNIWllunGSMc