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8.5958677760E-02 -5.2795342450E-03 1.8527079673E-01 14 0.0000000000E+00 2.7911142286E-01 -7.7600069791E-02 -5.2269896754E-01 1.5996104566E-01 10 11 12 13 14 0 1.9204652077E-05 -5.4805850258E-05 -4.1798508139E-02 -6.7803732330E-02 3.4456264823E-02 1 2.0564924792E-05 6.8646694199E-05 6.0729309089E-02 -5.3425545265E-02 -3.1456376564E-02 2 9.6100321186E-06 -6.9645773690E-04 4.5782854569E-02 8.9593147936E-03 7.3181607166E-02 3 2.5534976406E-05 5.0051084360E-01 4.1636224744E-01 6.7286481475E-01 -3.3775125382E-01 4 -2.6872468668E-01 3.7454611147E-05 2.9774155047E-02 -2.6169302021E-02 -1.5414189686E-02 5 -4.2176170002E-01 -3.2676870747E-04 2.2463737380E-02 4.4214525483E-03 3.5838244132E-02 6 2.8791652277E-01 -1.6441255022E-01 -4.6171136093E-02 -4.1860475240E-02 -2.8431296913E-01 7 4.0677554581E-01 1.5789223761E-01 5.4429591353E-02 -1.7893642594E-02 2.7381977344E-01 8 3.8608146478E-02 -4.3768539857E-01 -4.5893125785E-02 -1.8572459712E-02 -7.6545794522E-01 9 -4.6732937548E-01 -1.6820033754E-01 2.6974086174E-01 -4.5257667378E-02 9.2311851128E-02 10 -1.5748775713E-01 3.0678667384E-01 -4.9963292343E-01 -4.2590214260E-03 -1.5299492287E-01 11 -8.3277284963E-02 3.6326100083E-01 -6.0508221964E-01 3.0380954142E-02 -1.2722379425E-01 12 1.7915848135E-01 -1.6724490716E-01 -1.4187455121E-01 2.2218053919E-01 1.1918273215E-01 13 1.9191853047E-02 -4.6553433773E-01 -3.0820150894E-01 6.8492337892E-01 2.6941328644E-01 14 4.6631632849E-01 8.3049930218E-02 8.2978010602E-02 -1.2298622673E-01 -1.5164722587E-02 # # The atoms: label mass x y z (in bohrs) # $atoms 5 C 12.01100 1.808228232708 -0.115503926643 -0.125502358011 H 1.00800 3.886263342700 -0.115457665877 -0.125382884353 H 1.00800 1.115566681275 0.549649980043 -1.968268883378 H 1.00800 1.115645469129 1.147845717277 1.372015106814 H 1.00800 1.115558681105 -2.043996616803 0.219957812341 $actual_temperature 0.000000 $frequency_scale_factor 1.000000 $dipole_derivatives 15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -2.0000000000E-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 -0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 -2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 # # The IR spectrum # wavenumber eps Int TX TY TZ # $ir_spectrum 15 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 1411.89 0.00073546 3.71673613 -0.001597 -0.008137 -0.009685 1411.94 0.00043621 2.20441932 -0.001157 -0.003252 0.009192 1411.99 0.00020721 1.04716171 -0.000833 0.000200 -0.006713 1567.72 0.00154955 7.83078993 -0.000000 -0.007232 0.016004 1567.76 0.00001515 0.07656697 -0.000001 -0.000749 0.001567 2918.15 0.00419539 21.20180047 -0.014320 0.013320 0.008134 2930.72 0.00251671 12.71842438 -0.011427 0.008458 0.008116 2930.81 0.00652390 32.96909208 -0.018466 -0.018797 0.000568 2931.00 0.00633467 32.01283832 0.009269 -0.007394 0.023106 $end