PcDNIW trac PLg`G4.5}ttE_99v|`4e-LCWX4>a:0PKeP,hi4W1]}D=„ (Bdnob            bmys`ClCCCCCClCNCNCCNHHHHHHHHHLpPYTp+ilyCiloSd%~nRZpޯ TNIp\g|hvexѺ(vyewex5uzt:vz O[wL Baz` Ma#)p.} ]xPl  xmlx ?wTwx{zvx Xm}} 5mp KEkIp P!ep6k pp=m  S}li} :wxORTSGSMc#PiDNIWGSMcGSMpTXETMessage# CBALMessageSMApIAMtAtoms ti&\CBALAtomsMessageMessagesf1c+] =o7J|ZMIE A = 9 5 <840,(|$x+'{#wsokgnjfb ^ !Z!!"V"" #]##$Y$$%U%%%Q&&&M'''I(((E)))L***H+++D,,,@---<...8///4000;11172223333/444+555'6{66#777*8~88&9z99":v::;r;;<n<<=j==>q>>?m??@i@@AeAA BaBB C]CCDYDDE`EEF\FFGXGGHTHHHPIIILJJJHKKKOLLLKMMMGNNNCOOO?PPP;QQQ7RRR>SSS:TTT6UUU2VVV.WWW*X~XX&YzYY-ZZZ)[}[[%\y\\!]u]]^q^^_m__`i``apaablbbchccdddd e`eef\ffgXgg h_hhi[iijWjjjSkkkOlllKmmmGnnnNoooJpppFqqqBrrr>sss:ttt6uuu=vvv9www5xxx1yyy-zzz){}{{%|y||,}}}(~|~~$x tȀpālhǃoÄkgc _[W ^ZVRNJFMIEA=95<84ܛ0؜,ԝ(|О$ן+Ӡ'{ϡ#wˢsǣoäkrƦn§jfb ^Za ]YUQMIPLHD@<8?;7߽3۾/׿+'{.*~&z"vrnjqmie a ]Y `\XTPLHOKGC2d,^MGy>Warning: Arbitrary dihedral chosen for N(14)-C(10)-N(11)-C(12)  Adding lone pairs to N(9) 3Pi System: 3 4 5 6 2 8 11 9 10 14 3Warning: Some parameters are guessed (Quality = 1).  Stretch: 74.4970  Bend: 8.3411  Stretch-Bend: -4.2504  Torsion: 12.9468  Non-1,4 VDW: 951.6290  1,4 VDW: 6.9004 Total: 1050.0640   Stretch: 0.4278  Bend: 4.1841   Stretch-Bend: 0.0544  Torsion: 2.0280  Non-1,4 VDW: -2.5812  1,4 VDW: 5.3203  Dipole/Dipole: -0.8460 Total: 8.5873 3Warning: Some parameters are guessed (Quality = 1).  Stretch: 0.4279  Bend: 4.1840  Stretch-Bend: 0.0543  Torsion: 2.0281  Non-1,4 VDW: -2.5811  1,4 VDW: 5.3203  Dipole/Dipole: -0.8460 Total: 8.5875 0The steric energy for frame 1: 8.588 kcal/mole 3Warning: Some parameters are guessed (Quality = 1). < Time Total Energy Potential Energy Temperature < 0.010 8.779 0.131 8.699 0.097 1.11 0.54 ! !< 0.020 9.060 0.027 8.861 0.015 2.78 0.56!" "< 0.030 9.074 0.046 8.793 0.027 3.93 0.34"# #< 0.040 9.256 0.027 8.883 0.044 5.21 0.38#$ $< 0.050 9.285 0.080 8.831 0.097 6.35 0.43$% %< 0.060 9.617 0.090 9.083 0.096 7.47 0.30%& &< 0.070 9.611 0.065 8.946 0.079 9.30 0.99&' '< 0.080 9.796 0.070 9.088 0.080 9.89 0.50'( (< 0.090 9.861 0.019 9.086 0.060 10.83 0.88() )< 0.100 10.142 0.181 9.125 0.232 14.21 0.88)* *< 0.110 10.612 0.044 9.591 0.061 14.27 0.35*+ +< 0.120 10.633 0.067 9.470 0.155 16.25 1.60+, ,< 0.130 10.991 0.104 9.704 0.238 18.00 2.03,- -< 0.140 10.957 0.067 9.769 0.129 16.60 1.10-. .< 0.150 11.258 0.092 9.877 0.109 19.31 0.88./ /< 0.160 11.374 0.037 9.870 0.066 21.03 1.09/0 0< 0.170 11.299 0.069 9.884 0.158 19.78 3.0501 1< 0.180 11.495 0.039 9.895 0.153 22.37 1.9812 2< 0.190 11.441 0.031 9.815 0.204 22.73 2.9723 3< 0.200 11.544 0.113 9.948 0.206 22.30 1.3434 4GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.055645 5< 0.210 11.495 0.080 9.684 0.125 25.32 2.0756 6< 0.220 11.462 0.022 9.945 0.073 21.21 0.7967 7< 0.230 11.491 0.086 9.884 0.174 22.45 1.4078 8< 0.240 11.312 0.110 9.424 0.113 26.39 2.7289 9< 0.250 11.903 0.101 10.159 0.258 24.37 3.309: :< 0.260 11.964 0.063 9.752 0.110 30.92 1.88:; ;< 0.270 12.366 0.295 10.273 0.362 29.25 1.39;< << 0.280 12.564 0.129 10.664 0.223 26.56 2.23<= =< 0.290 12.352 0.061 10.322 0.130 28.38 1.84=> >< 0.300 12.720 0.064 10.810 0.242 26.70 3.19>? ?< 0.310 12.783 0.183 10.967 0.171 25.39 4.26?@ @< 0.320 13.674 0.192 11.546 0.300 29.75 2.49@A A< 0.330 13.714 0.104 11.587 0.103 29.74 2.08AB B< 0.340 14.032 0.217 11.690 0.166 32.74 2.11BC C< 0.350 13.275 0.402 10.623 0.449 37.07 2.19CD D< 0.360 12.877 0.125 10.359 0.236 35.20 3.67DE E< 0.370 13.119 0.124 10.595 0.537 35.29 5.80EF F< 0.380 12.903 0.234 10.368 0.161 35.44 3.24FG G< 0.390 13.469 0.054 10.835 0.251 36.82 3.02GH H< 0.400 13.123 0.150 10.129 0.315 41.85 2.76HI IGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0044IJ J< 0.410 13.335 0.156 10.113 0.303 45.04 3.22JK K< 0.420 13.312 0.077 10.106 0.288 44.81 3.43KL L< 0.430 13.596 0.196 10.214 0.244 47.27 3.46LM M< 0.440 14.121 0.075 10.845 0.358 45.81 5.09MN N< 0.450 14.369 0.218 10.936 0.121 47.99 1.73NO O< 0.460 14.949 0.074 11.217 0.195 52.17 2.14OP P< 0.470 14.899 0.066 11.648 0.290 45.43 4.42PQ Q< 0.480 15.344 0.226 11.959 0.279 47.32 3.69QR R< 0.490 15.344 0.081 11.719 0.551 50.66 6.68RS S< 0.500 15.232 0.139 11.901 0.234 46.57 4.01ST T< 0.510 15.702 0.094 12.302 0.288 47.52 3.39TU U< 0.520 15.353 0.047 12.242 0.171 43.49 2.18UV V< 0.530 15.775 0.232 12.598 0.294 44.41 1.53VW W< 0.540 15.829 0.252 12.635 0.248 44.65 3.10WX X< 0.550 15.393 0.047 12.300 0.376 43.24 4.75XY Y< 0.560 15.426 0.068 12.272 0.377 44.09 5.62YZ Z< 0.570 15.038 0.052 11.767 0.321 45.72 4.09Z[ [< 0.580 15.433 0.094 11.831 0.307 50.36 3.86[\ \< 0.590 15.661 0.137 11.442 0.233 58.98 4.66\] ]< 0.600 16.892 0.479 12.744 0.719 57.98 3.70]^ ^GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0114^_ _< 0.610 16.978 0.270 12.738 0.345 59.27 5.78_` `< 0.620 16.972 0.198 12.606 0.331 61.03 4.89`a a< 0.630 17.002 0.285 12.992 0.328 56.05 2.82ab b< 0.640 16.400 0.139 12.152 0.216 59.38 3.60bc c< 0.650 17.011 0.065 12.261 0.150 66.40 1.56cd d< 0.660 16.877 0.049 11.668 0.320 72.81 4.29de e< 0.670 17.219 0.155 12.696 0.443 63.22 4.87ef f< 0.680 16.713 0.262 12.019 0.448 65.62 7.89fg g< 0.690 16.764 0.121 11.946 0.508 67.36 7.28gh h< 0.700 16.845 0.206 12.176 0.211 65.26 3.85hi i< 0.710 16.762 0.328 12.314 0.744 62.18 6.15ij j< 0.720 17.545 0.117 12.575 0.337 69.47 4.66jk k< 0.730 17.313 0.078 11.920 0.353 75.39 5.16kl l< 0.740 18.186 0.257 12.749 0.787 76.01 8.51lm m< 0.750 18.265 0.112 12.801 0.435 76.38 5.18mn n< 0.760 18.855 0.252 13.516 0.433 74.63 3.89no o< 0.770 19.376 0.113 14.069 0.650 74.18 8.58op p< 0.780 19.171 0.138 13.765 0.410 75.56 6.35pq q< 0.790 19.608 0.140 13.972 0.834 78.78 10.97qr r< 0.800 19.851 0.176 13.926 0.531 82.82 6.81rs sGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0035st t< 0.810 19.950 0.125 13.740 0.317 86.81 3.64tu u< 0.820 20.128 0.084 14.342 0.737 80.89 11.07uv v< 0.830 19.562 0.147 13.813 0.417 80.37 5.26vw w< 0.840 19.221 0.174 13.981 0.728 73.24 8.69wx x< 0.850 18.932 0.085 13.371 0.766 77.74 9.81xy y< 0.860 19.375 0.153 14.008 0.508 75.02 8.42yz z< 0.870 19.748 0.099 14.611 0.656 71.81 8.81z{ {< 0.880 20.662 0.372 14.827 1.036 81.56 9.84{| |< 0.890 20.885 0.149 14.992 0.904 82.37 10.65|} }< 0.900 20.180 0.106 14.244 0.480 82.98 7.47}~ ~< 0.910 20.718 0.114 15.003 0.531 79.89 6.35~ < 0.920 20.871 0.047 14.778 0.485 85.16 6.96 < 0.930 21.613 0.466 14.886 1.047 94.03 8.80 < 0.940 22.109 0.139 15.864 0.477 87.30 7.47 < 0.950 22.409 0.179 15.819 0.393 92.12 7.04 < 0.960 21.878 0.449 14.851 0.645 98.22 4.16 < 0.970 21.354 0.264 14.908 0.682 90.11 12.43 < 0.980 22.056 0.067 15.049 0.565 97.95 7.65 < 0.990 22.153 0.236 14.779 0.750 103.08 10.07 < 1.000 23.059 0.235 15.488 0.574 105.83 6.63 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0086 < 1.010 21.847 0.500 13.726 0.352 113.53 6.33 < 1.020 21.554 0.095 14.298 0.554 101.44 7.09 < 1.030 21.335 0.244 15.079 0.703 87.45 7.23 < 1.040 21.219 0.351 14.378 0.480 95.62 8.78 < 1.050 22.185 0.125 15.885 0.873 88.06 12.53 < 1.060 22.350 0.083 15.845 0.444 90.93 6.32 < 1.070 23.227 0.226 15.680 0.640 105.48 7.41 < 1.080 23.140 0.153 15.904 0.868 101.15 11.22 < 1.090 23.432 0.219 16.248 0.447 100.41 8.36 < 1.100 23.877 0.112 16.275 0.457 106.26 5.50 < 1.110 24.135 0.214 17.706 0.774 89.87 13.17 < 1.120 24.044 0.163 16.685 0.466 102.87 6.42 < 1.130 23.904 0.145 15.996 0.538 110.54 6.77 < 1.140 24.557 0.211 17.319 0.698 101.17 7.81 < 1.150 24.586 0.173 15.792 0.657 122.93 9.07 < 1.160 24.118 0.116 16.472 1.053 106.89 15.19 < 1.170 24.839 0.149 18.178 0.498 93.11 5.71 < 1.180 24.596 0.143 17.628 0.544 97.41 6.84 < 1.190 24.635 0.158 17.987 0.655 92.92 9.90 < 1.200 24.528 0.143 17.039 0.385 104.68 4.78 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0015 < 1.210 25.098 0.271 16.891 0.436 114.71 8.42 < 1.220 24.892 0.293 16.736 0.773 114.01 8.28 < 1.230 24.388 0.230 16.072 0.870 116.24 14.59 < 1.240 24.634 0.197 15.995 0.748 120.76 9.22 < 1.250 24.080 0.113 16.160 0.670 110.72 9.32 < 1.260 25.064 0.361 16.535 0.244 119.23 7.83 < 1.270 25.504 0.131 16.352 0.398 127.93 4.75 < 1.280 26.263 0.502 16.809 0.623 132.15 4.58 < 1.290 27.010 0.169 15.809 1.298 156.57 17.40 < 1.300 26.296 0.070 15.614 0.724 149.31 9.98 < 1.310 26.270 0.342 16.268 0.985 139.81 9.69 < 1.320 25.592 0.176 15.560 0.460 140.24 5.65 < 1.330 26.747 0.366 17.360 0.531 131.21 2.83 < 1.340 26.158 0.300 17.620 0.533 119.36 5.39 < 1.350 26.623 0.339 17.675 0.956 125.08 11.31 < 1.360 26.611 0.362 17.445 1.298 128.11 14.50 < 1.370 26.522 0.255 18.432 0.640 113.08 8.56 < 1.380 26.819 0.072 18.515 0.522 116.08 7.50 < 1.390 26.595 0.095 18.443 0.526 113.95 6.30 < 1.400 27.327 0.273 18.997 0.746 116.44 10.79 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0009 < 1.410 27.547 0.094 19.017 0.862 119.23 12.63 < 1.420 27.558 0.137 19.324 0.969 115.11 13.90 < 1.430 27.304 0.396 18.575 1.456 122.01 17.23 < 1.440 26.605 0.184 17.132 0.548 132.42 7.31 < 1.450 26.974 0.201 17.524 0.855 132.10 11.61 < 1.460 26.673 0.164 17.109 0.872 133.69 11.57 < 1.470 27.236 0.295 16.889 1.194 144.63 13.37 < 1.480 27.780 0.151 17.037 0.925 150.17 11.66 < 1.490 28.721 0.345 17.679 0.933 154.36 8.99 < 1.500 28.823 0.306 17.642 0.317 156.29 3.83 < 1.510 27.346 0.430 16.631 1.018 149.78 8.80 < 1.520 27.097 0.149 17.182 0.677 138.59 8.45 < 1.530 27.445 0.155 16.514 0.464 152.80 5.67 < 1.540 28.029 0.396 17.103 1.079 152.72 9.86 < 1.550 29.254 0.129 18.147 0.443 155.26 5.80 < 1.560 29.808 0.615 18.961 0.563 151.62 4.49 < 1.570 31.129 0.219 20.961 0.473 142.13 4.31 < 1.580 29.726 0.302 18.928 0.609 150.94 6.85 < 1.590 30.405 0.216 20.688 1.094 135.83 12.90 < 1.600 29.678 0.171 17.966 0.661 163.71 10.23 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0004 < 1.610 31.102 0.500 19.292 0.759 165.09 12.33 < 1.620 30.979 0.559 18.927 0.696 168.48 13.55 < 1.630 29.952 0.155 18.168 1.033 164.72 15.04 < 1.640 29.376 0.246 18.292 1.486 154.94 19.11 < 1.650 29.226 0.231 16.699 1.210 175.10 14.92 < 1.660 29.422 0.183 17.691 0.850 163.98 12.00 < 1.670 29.373 0.204 17.995 1.023 159.05 12.69 < 1.680 30.603 0.524 18.900 1.188 163.60 9.86 < 1.690 31.373 0.176 19.286 0.893 168.96 10.38 < 1.700 31.630 0.371 20.244 1.060 159.16 13.48 < 1.710 31.872 0.302 21.083 0.747 150.81 12.39 < 1.720 30.899 0.273 20.508 1.252 145.24 14.13 < 1.730 30.688 0.138 20.802 0.982 138.19 14.84 < 1.740 31.260 0.247 20.110 0.890 155.86 9.10 < 1.750 31.854 0.496 19.294 1.018 175.57 15.04 < 1.760 33.839 0.647 20.468 0.970 186.90 10.90 < 1.770 35.979 0.427 23.804 1.134 170.20 11.15 < 1.780 35.881 0.809 23.794 1.568 168.97 14.39 < 1.790 32.722 0.596 18.479 0.706 199.09 9.80 < 1.800 32.226 0.203 18.559 1.066 191.04 14.20 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0003 < 1.810 31.415 0.562 18.141 1.512 185.55 16.85 < 1.820 31.207 0.504 16.504 0.903 205.53 13.22 < 1.830 32.217 0.330 19.303 1.521 180.51 18.99 < 1.840 32.303 0.349 19.246 1.872 182.51 23.46 < 1.850 32.934 0.189 19.744 0.959 184.38 11.56 < 1.860 32.200 0.383 18.897 2.124 185.95 26.57 < 1.870 32.288 0.194 18.700 1.619 189.95 20.96 < 1.880 32.658 0.137 20.609 1.035 168.43 13.24 < 1.890 33.258 0.396 21.141 1.938 169.38 23.42 < 1.900 34.128 0.224 21.025 0.968 183.17 13.77 < 1.910 34.950 0.607 21.920 0.854 182.13 14.36 < 1.920 36.262 0.478 24.464 1.536 164.92 18.37 < 1.930 34.015 0.500 21.139 1.183 179.98 10.06 < 1.940 33.794 0.212 21.831 1.228 167.22 16.55 < 1.950 33.178 0.406 21.083 0.861 169.08 10.78 < 1.960 33.335 0.308 19.099 0.857 199.01 13.79 < 1.970 34.243 0.281 22.171 1.426 168.75 18.49 < 1.980 34.796 0.298 21.954 0.952 179.51 10.15 < 1.990 35.624 0.047 22.960 0.678 177.02 9.40 < 2.000 35.407 0.326 21.000 0.946 201.38 13.51 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0002 < 2.010 34.144 0.357 19.354 0.826 206.75 15.90 < 2.020 33.109 0.264 19.873 1.221 185.02 13.96 < 2.030 33.376 0.229 20.425 0.695 181.04 12.42 < 2.040 33.780 0.145 20.842 0.280 180.84 2.58 < 2.050 33.891 0.340 21.145 1.074 178.16 14.85 < 2.060 35.316 0.530 23.162 1.465 169.90 14.02 < 2.070 35.855 0.218 22.384 1.026 188.31 12.98 < 2.080 36.075 0.359 22.101 1.310 195.34 19.40 < 2.090 36.429 0.287 23.428 0.882 181.74 10.87 < 2.100 35.957 0.280 22.530 1.338 187.68 17.17 < 2.110 36.922 0.625 21.908 1.084 209.88 12.82 < 2.120 38.070 0.352 22.635 0.781 215.75 9.64 < 2.130 38.458 0.351 22.420 1.081 224.19 13.91 < 2.140 37.132 0.647 21.608 1.340 217.01 20.66 < 2.150 36.695 0.336 21.406 1.317 213.72 20.22 < 2.160 37.175 0.219 20.567 1.447 232.16 19.59 < 2.170 37.108 0.525 20.375 1.444 233.90 21.66 < 2.180 39.234 0.419 23.428 1.403 220.95 14.36 < 2.190 38.773 0.410 23.439 1.656 214.34 19.77 < 2.200 39.475 0.230 24.491 0.868 209.46 12.25 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0010 < 2.210 37.888 0.796 21.929 1.109 223.09 10.82 < 2.220 37.260 0.251 23.130 1.028 197.53 12.80  < 2.230 37.627 0.218 25.186 0.945 173.91 15.99   < 2.240 37.594 0.194 26.058 1.314 161.25 19.46   < 2.250 38.463 0.305 23.002 1.472 216.11 17.66   < 2.260 39.246 0.078 25.123 0.942 197.43 12.22   < 2.270 40.056 0.543 26.329 0.945 191.89 9.29  < 2.280 40.309 0.321 26.615 1.207 191.42 14.74 < 2.290 40.044 0.451 26.550 1.717 188.63 28.14 < 2.300 40.290 0.239 23.971 1.828 228.12 23.56 < 2.310 39.623 0.339 24.038 1.173 217.85 14.94 < 2.320 40.693 0.277 23.408 0.983 241.62 11.33 < 2.330 39.853 0.304 21.663 0.762 254.27 10.68 < 2.340 40.359 0.310 22.430 1.391 250.63 15.70 < 2.350 40.825 0.248 24.661 1.124 225.94 15.74 < 2.360 41.242 0.154 24.895 1.583 228.51 21.82 < 2.370 41.458 0.233 25.717 1.356 220.04 18.49 < 2.380 41.653 0.197 25.904 1.080 220.15 13.87 < 2.390 41.574 0.190 25.591 0.364 223.42 5.57 < 2.400 40.584 0.578 26.419 1.130 198.02 14.65 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0002 < 2.410 39.955 0.411 22.059 1.738 250.17 26.68 < 2.420 40.879 0.309 22.254 0.969 260.35 15.51 < 2.430 40.634 0.328 24.214 1.249 229.53 16.16 < 2.440 41.395 0.252 25.558 1.401 221.38 16.86  < 2.450 40.198 0.520 23.726 1.163 230.26 15.03 ! !< 2.460 40.312 0.348 20.700 1.281 274.14 16.40!" "< 2.470 40.260 0.141 22.727 0.806 245.09 11.09"# #< 2.480 40.037 0.241 23.507 1.220 231.07 15.65#$ $< 2.490 41.227 0.279 23.539 0.728 247.25 11.17$% %< 2.500 42.366 0.504 22.867 1.714 272.57 30.59%& &< 2.510 43.600 0.236 24.937 1.363 260.87 16.27&' '< 2.520 41.637 0.584 25.045 1.384 231.93 24.73'( (< 2.530 41.245 0.317 27.416 1.461 193.30 18.85() )< 2.540 41.990 0.351 28.622 1.680 186.87 21.57)* *< 2.550 42.926 0.644 26.657 0.864 227.42 19.57*+ +< 2.560 43.842 0.568 26.856 1.826 237.44 20.35+, ,< 2.570 42.268 0.542 24.436 1.025 249.26 13.79,- -< 2.580 43.273 0.340 26.248 1.272 237.99 20.12-. .< 2.590 41.685 0.559 22.972 1.731 261.59 22.80./ /< 2.600 40.559 0.379 21.333 1.081 268.75 15.95/0 0GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.000201 1< 2.610 40.662 0.231 21.602 1.184 266.43 15.3912 2< 2.620 40.803 0.557 24.094 1.836 233.57 19.9623 3< 2.630 40.524 0.253 22.398 1.545 253.38 19.1134 4< 2.640 39.849 0.422 22.098 1.751 248.14 21.1845 5< 2.650 38.914 0.203 20.676 1.241 254.94 18.4456 6< 2.660 39.181 0.232 20.514 1.104 260.93 14.1667 7< 2.670 40.147 0.214 23.324 1.827 235.16 24.5178 8< 2.680 40.620 0.214 21.755 1.968 263.71 25.9689 9< 2.690 41.387 0.573 24.230 1.240 239.83 20.819: :< 2.700 42.356 0.420 23.881 2.210 258.25 27.38:; ;< 2.710 41.775 0.320 25.259 1.278 230.87 15.40;< << 2.720 40.979 0.387 22.159 1.780 263.07 21.98<= =< 2.730 41.245 0.266 20.943 2.008 283.79 27.42=> >< 2.740 41.321 0.363 21.524 1.086 276.73 19.07>? ?< 2.750 42.027 0.312 22.378 2.362 274.66 34.10?@ @< 2.760 42.802 0.789 22.633 1.630 281.93 19.79@A A< 2.770 43.737 0.619 24.315 2.014 271.49 22.63AB B< 2.780 45.972 1.314 28.409 3.092 245.51 31.31BC C< 2.790 50.110 1.009 31.432 1.395 261.09 14.60CD D< 2.800 48.519 1.425 29.943 1.713 259.67 25.33DE EGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0014EF F< 2.810 46.419 0.535 29.817 2.378 232.07 28.98FG G< 2.820 45.721 0.401 27.237 2.156 258.38 26.45GH H< 2.830 45.227 0.514 28.182 2.784 238.27 35.75HI I< 2.840 45.308 0.487 24.527 1.805 290.48 25.12IJ J< 2.850 45.618 0.140 30.848 1.716 206.45 22.31JK K< 2.860 47.606 0.663 28.716 1.750 264.06 26.34KL L< 2.870 47.634 0.615 27.699 1.650 278.67 19.44LM M< 2.880 45.120 0.393 25.083 1.571 280.09 18.22MN N< 2.890 44.522 0.391 24.727 2.281 276.70 27.86NO O< 2.900 44.516 0.301 24.403 1.329 281.15 19.11OP P< 2.910 45.175 0.469 20.612 1.395 343.35 19.48PQ Q< 2.920 45.819 0.304 25.997 1.286 277.09 20.11QR R< 2.930 46.557 0.344 29.695 1.265 235.71 18.89RS S< 2.940 47.269 0.384 26.340 1.715 292.55 26.02ST T< 2.950 47.610 0.385 26.055 1.426 301.31 19.19TU U< 2.960 48.687 0.490 27.378 0.660 297.87 6.44UV V< 2.970 49.359 0.416 28.353 1.778 293.63 19.41VW W< 2.980 51.603 1.005 27.976 0.766 330.27 18.87WX X< 2.990 53.151 0.355 28.482 0.626 344.83 6.12XY Y< 3.000 51.753 0.434 28.612 1.160 323.48 17.75YZ ZGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0017Z[ [< 3.010 50.596 0.205 28.949 1.199 302.61 16.46[\ \< 3.020 51.207 0.520 30.213 0.778 293.47 15.45\] ]< 3.030 53.187 0.262 31.099 1.379 308.77 15.80]^ ^< 3.040 52.016 0.490 30.346 1.174 302.91 13.78^_ _< 3.050 51.937 0.298 29.723 1.214 310.52 16.20_` `< 3.060 51.380 0.551 29.677 1.154 303.38 15.49`a a< 3.070 51.370 0.709 32.665 2.564 261.47 27.63ab b< 3.080 50.753 0.560 30.950 2.997 276.81 35.28bc c< 3.090 49.058 0.240 29.381 0.879 275.06 14.79cd d< 3.100 49.644 0.387 29.728 1.406 278.39 16.44de e< 3.110 49.147 0.269 27.026 1.971 309.22 26.65ef f< 3.120 49.222 0.258 26.267 1.366 320.88 17.51fg g< 3.130 49.124 0.274 26.118 1.546 321.58 18.72gh h< 3.140 50.249 0.390 29.072 0.986 296.02 9.80hi i< 3.150 51.654 0.270 30.459 1.215 296.27 14.97ij j< 3.160 51.426 0.204 30.695 1.508 289.79 18.85jk k< 3.170 50.761 0.153 30.235 1.180 286.93 16.86kl l< 3.180 50.755 0.342 29.321 1.391 299.61 15.27lm m< 3.190 51.034 0.141 32.261 1.373 262.43 18.32mn n< 3.200 50.212 0.339 28.884 2.284 298.13 30.64no oGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0000op p< 3.210 51.211 0.622 26.763 1.978 341.74 25.41pq q< 3.220 52.282 0.373 29.174 2.101 323.02 25.14qr r< 3.230 50.754 0.356 30.488 2.104 283.29 28.01rs s< 3.240 49.974 0.297 29.032 1.224 292.74 17.53st t< 3.250 49.644 0.197 28.518 0.576 295.32 7.95tu u< 3.260 50.444 0.425 29.982 2.625 286.02 32.18uv v< 3.270 50.746 0.284 31.065 0.793 275.11 13.22vw w< 3.280 51.198 0.132 29.099 2.019 308.92 29.63wx x< 3.290 51.153 0.347 26.398 2.695 346.03 35.30xy y< 3.300 50.136 0.278 27.373 1.287 318.19 19.10yz z< 3.310 50.711 0.220 30.074 2.066 288.48 27.57z{ {< 3.320 50.517 0.447 32.567 2.192 250.92 27.67{| |< 3.330 51.617 0.701 33.444 1.253 254.03 26.28|} }< 3.340 51.475 1.121 33.159 2.410 256.04 20.05}~ ~< 3.350 49.043 0.701 30.966 1.392 252.70 21.26~ < 3.360 49.484 0.315 30.929 1.167 259.37 12.77 < 3.370 49.111 0.365 28.308 2.320 290.78 31.56 < 3.380 49.464 0.445 27.324 2.345 309.49 28.59 < 3.390 49.607 0.257 28.978 0.976 288.36 12.74 < 3.400 50.230 0.606 28.927 2.552 297.79 30.31 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0001 < 3.410 50.918 0.294 30.660 2.108 283.18 32.91 < 3.420 51.462 0.627 28.490 1.969 321.12 26.88 < 3.430 52.365 0.372 28.183 2.060 338.03 30.47 < 3.440 52.834 0.263 29.169 0.850 330.79 10.05 < 3.450 53.272 0.276 27.881 2.384 354.92 30.19 < 3.460 52.113 0.644 26.838 2.414 353.30 36.25 < 3.470 52.222 0.519 29.458 1.062 318.21 13.80 < 3.480 53.727 0.528 34.775 2.361 264.93 30.35 < 3.490 54.027 0.743 33.682 2.138 284.40 36.99 < 3.500 53.276 0.842 31.005 1.486 311.31 23.43 < 3.510 51.070 0.486 27.533 2.561 329.02 38.65 < 3.520 50.081 0.363 28.302 1.724 304.43 20.49 < 3.530 48.568 0.155 25.525 2.030 322.10 28.11 < 3.540 47.435 0.752 25.235 2.100 310.32 26.56 < 3.550 46.635 0.545 27.201 1.433 271.66 19.98 < 3.560 46.748 0.355 27.096 1.606 274.70 19.87 < 3.570 45.940 0.586 25.974 1.896 279.09 25.90 < 3.580 46.347 0.224 28.191 2.121 253.79 27.69 < 3.590 46.192 0.706 26.657 1.692 273.08 21.59 < 3.600 45.179 0.378 24.469 2.416 289.49 29.86 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0001 < 3.610 44.926 0.201 22.312 1.481 316.11 18.78 < 3.620 44.687 0.574 23.961 2.025 289.72 22.48 < 3.630 44.908 0.425 23.541 1.374 298.68 19.60 < 3.640 45.201 0.649 25.929 1.677 269.40 20.55 < 3.650 45.917 0.200 24.815 1.551 294.98 19.88 < 3.660 46.384 0.408 25.830 1.880 287.31 24.27 < 3.670 47.875 0.452 27.858 1.982 279.82 24.39 < 3.680 48.939 0.235 27.653 2.115 297.55 28.10 < 3.690 50.892 0.375 29.059 1.767 305.19 25.46 < 3.700 50.856 0.453 28.385 1.393 314.11 17.99 < 3.710 49.983 0.201 30.455 2.166 272.98 29.99 < 3.720 49.196 0.505 26.414 1.923 318.46 24.71 < 3.730 48.592 0.256 29.743 1.145 263.49 15.89 < 3.740 48.827 0.166 30.115 1.883 261.56 27.77 < 3.750 48.890 0.505 28.224 1.953 288.89 26.82 < 3.760 50.361 0.423 27.824 1.378 315.05 18.75 < 3.770 50.580 0.363 27.102 1.863 328.19 28.90 < 3.780 49.673 0.498 27.308 2.238 312.63 29.18 < 3.790 48.437 0.663 27.321 1.485 295.17 19.70 < 3.800 47.898 0.325 27.527 1.615 284.76 24.18 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0001 < 3.810 47.812 0.402 25.850 2.250 306.99 29.05 < 3.820 47.948 0.670 26.158 1.629 304.59 19.14 < 3.830 48.650 0.400 27.859 2.329 290.63 29.27 < 3.840 49.282 0.500 27.877 1.895 299.21 26.17 < 3.850 50.740 0.472 27.361 1.497 326.81 18.06 < 3.860 50.528 0.422 27.673 1.569 319.48 20.34 < 3.870 50.534 0.282 31.425 1.563 267.11 20.80 < 3.880 51.609 0.369 30.842 0.588 290.29 7.56 < 3.890 51.179 0.606 33.563 1.935 246.25 21.27 < 3.900 50.360 0.291 30.301 1.344 280.40 17.68 < 3.910 50.095 0.459 33.009 0.781 238.84 8.82 < 3.920 50.649 0.705 28.889 2.304 304.18 36.16 < 3.930 52.202 0.276 30.773 1.501 299.54 22.40 < 3.940 52.203 0.394 31.037 1.502 295.87 20.93 < 3.950 51.727 0.427 29.475 1.443 311.06 23.01 < 3.960 51.090 0.383 27.323 1.812 332.23 20.88 < 3.970 51.470 0.447 27.530 1.147 334.64 13.71 < 3.980 51.771 0.198 31.321 1.264 285.86 18.30 < 3.990 51.999 0.584 31.613 1.794 284.97 18.53 < 4.000 52.778 0.386 30.250 2.216 314.90 31.67 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0001 < 4.010 51.900 0.191 28.179 2.472 331.59 34.60 < 4.020 51.520 0.560 30.314 2.219 296.43 27.29 < 4.030 49.852 0.453 32.247 2.114 246.09 33.72 < 4.040 50.935 0.579 28.268 2.120 316.84 24.26 < 4.050 52.125 0.329 29.650 1.995 314.16 27.02 < 4.060 52.761 0.248 35.167 0.991 245.94 16.21 < 4.070 51.199 0.644 32.946 1.994 255.15 19.40 < 4.080 50.672 0.253 30.541 2.270 281.40 30.47 < 4.090 51.940 0.527 29.821 2.535 309.20 30.98 < 4.100 51.904 0.457 29.731 1.837 309.94 26.55 < 4.110 52.524 0.684 30.353 2.153 309.92 32.55 < 4.120 52.091 0.309 27.819 1.357 339.28 14.95 < 4.130 52.128 0.533 30.002 3.309 309.29 43.28 < 4.140 51.435 0.910 30.594 2.408 291.33 26.82 < 4.150 49.680 0.289 27.544 2.521 309.44 33.43 < 4.160 50.900 0.538 26.785 2.373 337.09 32.00 < 4.170 52.518 0.490 30.881 3.614 302.45 49.62 < 4.180 52.234 0.566 29.153 2.596 322.64 34.41 < 4.190 50.822 0.546 29.109 2.364 303.52 30.69 < 4.200 50.783 0.595 31.039 2.040 275.99 30.18 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0000 < 4.210 52.763 0.432 30.241 1.394 314.83 18.21 < 4.220 50.455 0.769 27.218 1.531 324.81 15.82 < 4.230 49.413 0.458 28.867 0.747 287.20 6.94 < 4.240 49.628 0.332 25.859 1.834 332.25 22.40 < 4.250 49.997 0.371 28.073 1.068 306.47 16.89 < 4.260 50.452 0.533 26.778 0.602 330.93 2.58 < 4.270 49.010 0.401 24.465 1.326 343.10 18.45 < 4.280 51.036 1.185 26.419 1.254 344.10 15.16 < 4.290 52.047 1.220 32.446 1.862 273.99 28.10 < 4.300 49.442 0.271 27.207 1.944 310.81 24.76 < 4.310 47.965 0.524 26.070 1.557 306.07 24.53 < 4.320 47.121 0.235 23.923 2.438 324.27 35.88 < 4.330 48.011 0.428 27.599 2.167 285.33 29.97 < 4.340 47.011 0.407 27.010 2.306 279.59 36.99 < 4.350 47.064 0.327 27.496 3.794 273.54 52.69 < 4.360 46.959 0.415 25.373 2.889 301.74 40.23 < 4.370 47.802 0.429 26.315 1.408 300.36 20.35 < 4.380 47.554 0.441 26.792 1.486 290.23 17.23 < 4.390 46.753 0.482 29.188 1.759 245.54 23.95 < 4.400 47.733 0.498 27.504 0.676 282.78 13.08 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0000 < 4.410 48.260 0.352 26.249 1.887 307.68 26.18 < 4.420 49.166 0.313 25.346 1.738 332.97 27.43 < 4.430 47.797 0.319 26.355 1.699 299.73 24.21 < 4.440 47.607 0.445 27.297 1.447 283.91 20.99 < 4.450 48.382 0.189 30.215 1.745 253.95 22.09 < 4.460 49.579 0.543 29.460 2.268 281.23 33.73 < 4.470 50.652 0.399 26.930 1.703 331.61 19.19 < 4.480 52.955 0.981 32.583 2.201 284.77 18.10 < 4.490 54.155 0.546 33.051 2.111 295.01 31.74 < 4.500 51.061 1.165 27.150 2.239 334.25 30.24 < 4.510 48.324 0.468 26.448 2.062 305.79 24.52 < 4.520 49.576 0.701 23.323 1.927 366.99 27.77 < 4.530 50.586 0.085 26.080 1.397 342.56 19.18 < 4.540 51.859 0.375 31.354 2.217 286.62 26.79 < 4.550 50.708 0.415 30.090 2.977 288.21 37.91 < 4.560 49.685 0.247 25.268 0.611 341.31 10.70 < 4.570 50.138 0.445 28.148 2.037 307.39 31.07 < 4.580 50.234 0.262 26.967 1.759 325.24 23.56 < 4.590 51.335 0.646 30.482 0.496 291.49 10.99 < 4.600 52.547 0.460 34.303 2.625 255.03 34.29 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0001 < 4.610 52.433 0.446 30.514 3.263 306.40 42.96 < 4.620 50.664 0.540 26.331 1.955 340.15 31.42 < 4.630 50.179 0.354 30.827 1.815 270.52 22.30 < 4.640 51.188 0.631 28.741 1.192 313.78 24.71 < 4.650 52.395 0.386 31.536 1.378 291.58 16.84 < 4.660 52.629 0.482 31.894 2.059 289.85 22.36  < 4.670 51.722 0.422 26.845 1.104 347.75 14.50   < 4.680 51.672 0.511 30.911 3.244 290.21 40.96   < 4.690 51.220 0.503 32.880 0.733 256.36 5.95   < 4.700 51.814 0.338 32.660 1.626 267.75 21.37   < 4.710 52.532 0.211 31.470 2.314 294.43 32.24  < 4.720 52.372 0.190 31.670 1.860 289.39 25.80 < 4.730 51.212 0.330 28.164 2.997 322.18 38.89 < 4.740 50.201 0.235 30.562 0.996 274.53 10.86 < 4.750 50.331 0.549 31.477 1.707 263.55 17.20 < 4.760 52.171 0.613 31.141 2.901 293.96 35.30 < 4.770 53.388 0.337 34.511 1.573 263.88 22.96 < 4.780 52.553 0.326 32.299 1.359 283.11 20.81 < 4.790 51.397 0.474 32.053 2.190 270.41 30.43 < 4.800 51.991 0.233 31.591 0.780 285.17 9.32 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0001 < 4.810 51.852 0.310 30.540 1.925 297.91 24.95 < 4.820 52.026 0.454 25.874 1.634 365.57 23.32 < 4.830 53.190 0.251 31.835 2.515 298.52 34.08 < 4.840 52.327 0.399 31.024 2.158 297.79 30.87 < 4.850 51.203 0.287 28.085 2.338 323.15 32.87 < 4.860 50.792 0.101 29.740 1.795 294.29 25.63 < 4.870 51.429 0.825 29.841 2.124 301.78 26.50 < 4.880 54.334 0.988 30.003 1.213 340.11 14.54  < 4.890 53.339 0.545 29.912 1.661 327.47 24.83 ! !< 4.900 52.992 0.514 30.251 2.283 317.88 29.63!" "< 4.910 52.209 0.605 27.752 0.743 341.87 13.90"# #< 4.920 52.340 0.238 31.940 2.361 285.17 32.89#$ $< 4.930 50.818 0.384 30.045 2.207 290.38 32.40$% %< 4.940 51.436 0.660 28.886 1.210 315.21 12.91%& &< 4.950 52.572 0.469 31.081 1.264 300.41 16.34&' '< 4.960 52.489 0.508 31.276 2.161 296.53 29.26'( (< 4.970 51.529 0.424 27.945 1.527 329.67 25.25() )< 4.980 51.276 0.460 27.650 2.404 330.27 35.18)* *< 4.990 50.558 0.575 29.446 2.175 295.11 25.23*+ +< 5.000 49.578 0.250 27.464 1.375 309.12 20.87+, ,GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0000,- -< 5.010 48.339 0.680 28.808 1.791 273.02 21.60-. .< 5.020 48.004 0.247 29.397 2.082 260.10 26.00./ /< 5.030 48.203 0.383 26.292 1.332 306.28 19.32/0 0< 5.040 48.297 0.523 25.364 3.060 320.57 36.5801 1< 5.050 47.642 0.296 24.168 0.951 328.14 16.2912 2< 5.060 48.502 0.711 28.782 3.531 275.66 43.0223 3< 5.070 48.310 0.411 26.465 1.042 305.37 14.8334 4< 5.080 48.845 0.465 26.169 1.672 316.97 20.9745 5< 5.090 49.781 0.405 30.297 1.947 272.35 29.1656 6< 5.100 50.404 0.294 32.010 1.926 257.12 27.1167 7< 5.110 50.856 0.476 29.692 0.650 295.84 10.2978 8< 5.120 50.111 0.582 29.117 1.835 293.47 21.0189 9< 5.130 48.491 0.633 26.945 1.216 301.18 19.949: :< 5.140 50.384 0.410 29.053 1.631 298.18 18.29:; ;< 5.150 50.372 0.454 28.555 1.969 304.98 28.70;< << 5.160 52.488 0.357 31.341 2.596 295.61 33.60<= =< 5.170 51.493 1.059 29.536 2.015 306.93 36.33=> >< 5.180 50.860 0.310 30.307 1.208 287.30 14.65>? ?< 5.190 48.858 0.586 27.276 3.322 301.68 39.52?@ @< 5.200 48.668 0.438 25.035 3.284 330.35 40.88@A AGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0002AB B< 5.210 49.149 0.392 26.849 0.772 311.72 8.84BC C< 5.220 48.012 0.282 25.564 1.898 313.78 25.42CD D< 5.230 49.307 0.496 25.305 1.150 335.51 20.06DE E< 5.240 49.765 0.336 28.082 1.151 303.10 14.06EF F< 5.250 49.446 0.601 28.625 2.180 291.05 33.02FG G< 5.260 49.953 0.265 28.618 1.325 298.24 17.52GH H< 5.270 49.841 0.316 29.222 0.668 288.22 9.43HI I< 5.280 50.235 0.240 27.195 1.960 322.05 26.90IJ J< 5.290 51.819 0.348 28.414 3.141 327.16 41.45JK K< 5.300 52.322 0.381 29.260 0.752 322.38 14.68KL L< 5.310 52.488 0.692 29.765 2.533 317.63 31.26LM M< 5.320 53.037 0.368 33.491 2.125 273.22 27.95MN N< 5.330 52.223 0.392 33.294 0.568 264.60 12.13NO O< 5.340 51.825 0.490 31.166 2.057 288.79 26.17OP P< 5.350 52.870 0.694 29.391 1.420 328.21 25.97PQ Q< 5.360 52.905 0.519 31.433 1.727 300.15 23.54QR R< 5.370 53.273 0.466 27.351 2.194 362.35 27.11RS S< 5.380 52.619 0.542 31.355 2.555 297.23 29.38ST T< 5.390 52.000 0.322 32.101 2.422 278.16 32.69TU U< 5.400 52.030 0.298 29.041 2.862 321.36 42.46UV VGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0001VW W< 5.410 51.835 0.267 33.307 0.806 258.99 12.56WX X< 5.420 52.249 0.557 35.230 2.065 237.90 23.49XY Y< 5.430 51.958 0.251 29.909 2.488 308.20 32.63YZ Z< 5.440 52.656 0.433 31.050 2.528 302.01 34.52Z[ [< 5.450 52.494 0.503 31.775 2.529 289.62 37.81[\ \< 5.460 52.880 0.333 27.858 0.668 349.77 7.29\] ]< 5.470 54.329 0.396 31.419 2.064 320.25 23.89]^ ^< 5.480 53.853 0.343 33.582 1.933 283.36 27.91^_ _< 5.490 54.576 0.408 34.554 3.422 279.88 45.22_` `< 5.500 52.977 0.221 29.451 2.970 328.86 38.56`a a< 5.510 53.151 0.295 31.314 1.983 305.25 31.42ab b< 5.520 54.066 0.599 32.196 2.018 305.70 32.69bc c< 5.530 53.216 0.292 30.383 1.977 319.16 28.71cd d< 5.540 53.338 0.322 29.850 2.165 328.33 33.42de e< 5.550 52.958 0.483 31.687 1.594 297.34 23.16ef f< 5.560 52.150 0.390 30.877 2.387 297.37 35.21fg g< 5.570 50.923 0.438 31.032 1.883 278.04 22.31gh h< 5.580 50.560 0.328 29.579 1.765 293.28 25.92hi i< 5.590 51.386 0.181 28.157 1.959 324.71 28.59ij j< 5.600 51.423 0.335 25.894 1.296 356.86 15.61jk kGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0001kl l< 5.610 50.729 0.711 27.941 3.050 318.55 35.61lm m< 5.620 50.023 0.336 27.987 2.615 308.03 34.03mn n< 5.630 50.580 0.445 26.837 3.494 331.90 49.82no o< 5.640 50.541 0.563 30.415 3.028 281.33 44.68op p< 5.650 52.122 0.849 29.943 1.002 310.02 13.94pq q< 5.660 55.426 0.929 32.307 2.260 323.18 20.56qr r< 5.670 54.663 1.652 32.465 4.335 310.29 39.74rs s< 5.680 51.269 0.660 28.987 1.327 311.47 23.91st t< 5.690 49.502 0.469 26.459 1.401 322.11 19.71tu u< 5.700 48.227 0.374 25.776 1.385 313.84 18.75uv v< 5.710 49.107 0.304 27.443 0.334 302.84 8.58vw w< 5.720 50.168 0.321 30.180 2.475 279.41 31.61wx x< 5.730 50.525 0.269 31.226 2.010 269.77 27.99xy y< 5.740 49.776 0.308 30.004 1.268 276.39 15.67yz z< 5.750 49.438 0.304 28.201 1.954 296.86 23.62z{ {< 5.760 48.742 0.547 25.347 1.468 327.03 19.78{| |< 5.770 47.801 0.467 25.993 1.236 304.85 17.74|} }< 5.780 48.828 0.382 25.386 1.792 327.68 28.76}~ ~< 5.790 49.855 0.331 26.285 3.629 329.47 48.62~ < 5.800 51.946 0.572 31.087 1.803 291.58 30.38 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0004 < 5.810 52.094 0.319 31.915 1.164 282.07 19.06 < 5.820 51.515 0.112 32.488 0.605 265.98 9.42 < 5.830 52.069 0.356 27.361 1.517 345.38 20.49 < 5.840 51.554 0.508 31.047 1.819 286.65 20.31 < 5.850 49.817 0.581 25.902 1.959 334.30 32.27 < 5.860 49.378 0.491 27.385 2.984 307.43 43.34 < 5.870 50.210 0.334 28.343 1.261 305.67 19.26 < 5.880 50.393 0.338 30.069 2.223 284.11 29.88 < 5.890 50.983 0.323 28.575 2.487 313.23 36.64 < 5.900 50.682 0.222 29.611 2.801 294.55 37.04 < 5.910 51.493 0.477 29.508 2.096 307.32 29.30 < 5.920 51.781 0.401 27.764 1.544 335.72 25.55 < 5.930 51.420 0.369 28.469 2.141 320.82 25.28 < 5.940 51.632 0.683 28.403 2.717 324.70 34.51 < 5.950 53.568 0.920 32.659 3.358 292.27 34.80 < 5.960 53.828 0.696 29.542 2.810 339.48 31.70 < 5.970 52.894 0.506 33.693 2.429 268.39 35.04 < 5.980 52.850 0.340 27.827 1.963 349.78 24.40 < 5.990 53.066 0.348 28.928 2.068 337.41 27.64 < 6.000 51.885 0.512 28.857 3.495 321.89 41.96 GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0002 < 6.010 51.740 0.294 30.543 2.550 296.30 33.66 < 6.020 51.082 0.705 28.240 2.554 319.30 39.83 < 6.030 50.240 0.557 29.106 1.842 295.42 28.19 < 6.040 51.308 0.405 31.532 2.025 276.44 25.48 < 6.050 50.964 0.252 30.895 1.611 280.54 22.91 < 6.060 51.516 0.202 32.342 1.608 268.02 22.70 < 6.070 51.555 0.188 30.403 1.946 295.67 25.16 < 6.080 51.544 0.259 30.709 1.366 291.23 19.11 < 6.090 51.301 0.159 28.262 0.617 322.06 10.20 < 6.100 51.653 0.200 31.375 1.589 283.46 21.19 (Dynamics terminated because (1131307884) 3Warning: Some parameters are guessed (Quality = 1).  Stretch: 8.3561  Bend: 11.9049  Stretch-Bend: 0.2782  Torsion: 4.5423  Non-1,4 VDW: -1.9769  1,4 VDW: 5.2110  Dipole/Dipole: -0.8112 Total: 27.5044 s Iteration 370: Minimization terminated normally because the gradient norm is less than the minimum gradient norm  Stretch: 0.4389  Bend: 4.2622  Stretch-Bend: 0.0571  Torsion: 1.9227  Non-1,4 VDW: -2.4223  1,4 VDW: 5.3002  Dipole/Dipole: -0.8329 Total: 8.7258 %d,1dnbpDNIWTBdnbtDNIWVTMpDNIWllunGSMc