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3.3567764047E-01 -2.8712160179E-01 -2.7482914367E-01 -6.5140652417E-02 -3.2863199872E-01 30 -2.9280798575E-01 -1.6390580970E-01 1.9860439030E-01 -1.3539590739E-01 2.7305546487E-01 31 -1.2438066317E-01 -7.2335087166E-02 8.2872691226E-02 -5.9817161141E-02 1.1416162487E-01 32 -3.9327157699E-01 -1.8983883056E-01 2.6983632086E-01 -1.6824557946E-01 3.6895051168E-01 33 1.7889072685E-02 6.6607235522E-02 -1.2697494391E-02 -7.4457242288E-03 2.7638270880E-02 34 -4.3976201932E-02 -1.1066848005E-01 2.4377985206E-02 2.8114508382E-02 -6.1087743630E-02 35 -1.8384028283E-01 -3.4015961400E-01 8.4756307202E-02 1.3259675017E-01 -2.3376928352E-01 36 3.2943173907E-01 -9.1392150032E-02 -6.4686505935E-02 -3.4700948288E-01 3.0282600136E-01 37 -2.3654853356E-01 6.7284038842E-02 4.4033851881E-02 2.4894744027E-01 -2.1642792926E-01 38 3.3287773617E-01 -7.3572428857E-02 -6.6457545147E-02 -3.4930712258E-01 3.1158332871E-01 39 8.5670422817E-02 -1.3913908702E-01 2.1441552418E-01 -7.5811596295E-03 -9.2335582065E-02 40 2.2050477319E-01 -3.5284557999E-01 5.4935042958E-01 -2.4386932612E-02 -2.3529565495E-01 41 1.1680191037E-01 -1.7946671375E-01 2.9741703411E-01 -8.7676375973E-03 -1.2875900264E-01 42 -1.1394110478E-04 1.9957011198E-02 1.0691801674E-02 7.6491833756E-03 -6.2179211559E-03 43 -6.0623685095E-03 2.6611457136E-02 -5.5722505947E-03 7.4304667838E-03 7.7304076151E-04 44 -4.2031229883E-02 -1.6281251086E-01 -2.2009153219E-01 -8.1963566647E-02 1.1363680073E-01 # # The atoms: label mass x y z (in bohrs) # $atoms 15 C 12.01100 2.370395352817 -0.165119353961 0.467055728119 C 12.01100 0.624412131949 -2.314950932304 -0.343161574722 C 12.01100 -2.056927759615 -1.285957826935 0.088450162102 C 12.01100 -1.793202202238 1.609340899461 0.250515117168 C 12.01100 0.957246671361 2.175966165264 -0.442477210832 H 1.00800 4.254740993136 -0.327959685002 -0.345213491899 H 1.00800 2.542414779212 -0.125568188166 2.521745543173 H 1.00800 0.969994772545 -4.047916766116 0.712280980995 H 1.00800 0.916414418106 -2.716451472732 -2.344257789036 H 1.00800 -2.847012969354 -2.033718431842 1.837284122808 H 1.00800 -3.311922552795 -1.840574580092 -1.446556301222 H 1.00800 -2.170278796780 2.249138108127 2.172881776807 H 1.00800 -3.110553923969 2.573996549726 -1.002848448212 H 1.00800 1.641578571847 3.911698868900 0.426893181903 H 1.00800 1.154977994402 2.350870091600 -2.487736396235 $actual_temperature 0.000000 $frequency_scale_factor 1.000000 $dipole_derivatives 45 1.0000000000E-01 0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 2.0000000000E-01 1.0000000000E-01 -0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 1.0000000000E-01 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 2.0000000000E-01 1.0000000000E-01 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 -0.0000000000E+00 2.0000000000E-01 1.0000000000E-01 -0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E-01 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 2.0000000000E-01 -2.0000000000E-01 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 -2.0000000000E-01 1.0000000000E-01 0.0000000000E+00 1.0000000000E-01 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 -0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 -0.0000000000E+00 1.0000000000E-01 -0.0000000000E+00 -0.0000000000E+00 1.0000000000E-01 1.0000000000E-01 0.0000000000E+00 -1.0000000000E-01 -1.0000000000E-01 -0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 -1.0000000000E-01 -1.0000000000E-01 -0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 -0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 -0.0000000000E+00 -1.0000000000E-01 -1.0000000000E-01 1.0000000000E-01 -1.0000000000E-01 1.0000000000E-01 -0.0000000000E+00 1.0000000000E-01 -1.0000000000E-01 0.0000000000E+00 -1.0000000000E-01 0.0000000000E+00 -0.0000000000E+00 -1.0000000000E-01 -1.0000000000E-01 -2.0000000000E-01 -1.0000000000E-01 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 -2.0000000000E-01 # # The IR spectrum # wavenumber eps Int TX TY TZ # $ir_spectrum 45 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 -13.35 0.00000000 0.00000000 0.000000 0.000000 0.000000 252.24 0.00015822 0.79956500 0.006793 -0.012199 0.000883 557.18 0.00332525 16.80444475 -0.006401 -0.003125 -0.042564 613.24 0.00020155 1.01857442 -0.003489 -0.005541 0.007726 803.10 0.00257585 13.01731160 -0.006638 0.004376 -0.030622 840.54 0.00038498 1.94553063 0.003428 0.006004 0.009753 876.38 0.00073464 3.71257432 -0.002562 -0.004049 -0.015448 954.58 0.00011539 0.58313879 -0.003609 -0.001996 0.004551 965.59 0.00012990 0.65645639 0.004167 0.004871 -0.000943 980.31 0.00072888 3.68344180 0.009998 0.009993 -0.005676 1000.25 0.00103158 5.21320763 0.004459 0.015939 0.006922 1030.24 0.00010245 0.51772262 0.004598 0.002103 0.002338 1101.22 0.00013448 0.67959773 0.000215 -0.005072 -0.003513 1125.95 0.00113831 5.75255973 0.002735 -0.006389 -0.016346 1163.25 0.00015958 0.80646270 -0.001528 0.006282 -0.001007 1191.48 0.00006704 0.33878187 -0.001822 -0.003210 -0.001983 1205.00 0.00128027 6.46996497 0.005350 -0.004225 -0.016884 1219.58 0.00017162 0.86731602 0.001333 0.003743 -0.005303 1239.15 0.00073705 3.72474819 -0.004600 -0.006588 0.011002 1296.43 0.00095855 4.84412946 -0.007658 -0.012866 -0.002561 1307.22 0.00056148 2.83748162 -0.002810 0.001789 -0.011088 1323.33 0.00007904 0.39941107 -0.001509 0.001715 -0.003663 1324.02 0.00010272 0.51912552 -0.002056 0.003289 0.003027 1324.99 0.00032752 1.65516605 0.005816 -0.004043 -0.005192 1483.49 0.00022702 1.14729045 0.006418 0.001978 0.001630 1487.62 0.00099922 5.04966622 -0.003783 -0.004743 0.013146 1497.58 0.00079885 4.03704674 -0.000907 0.010301 0.007716 1498.38 0.00094050 4.75288767 0.000107 -0.000655 -0.013980 1516.09 0.00023885 1.20705417 -0.004273 -0.005461 -0.001041 2971.92 0.00169187 8.55003705 -0.004728 0.011549 0.004682 2972.55 0.00030160 1.52418460 -0.005163 -0.001834 -0.001281 2984.88 0.00082539 4.17115936 0.007991 0.003960 0.002599 2986.62 0.00307726 15.55122166 0.005703 -0.001857 -0.016899 2999.16 0.00475957 24.05289995 0.005780 0.000320 0.021488 3000.31 0.00240908 12.17451857 -0.004745 -0.015100 -0.000224 3005.88 0.03470973 175.40875634 -0.008980 0.004079 0.059213 3008.88 0.01427541 72.14208921 -0.029057 -0.025187 0.001377 3009.44 0.02549954 128.86420457 0.029874 -0.023499 0.034634 3012.88 0.00217129 10.97281054 -0.014390 -0.000813 -0.004143 $end