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117 lines
5.7 KiB
117 lines
5.7 KiB
2 years ago
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$orca_hessian_file
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$act_atom
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0
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$act_coord
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0
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$act_energy
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-10.306829
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$hessian
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9
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0 1 2 3 4
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0 1.0172558866E+00 3.7717939410E-10 -2.0158590912E-09 -9.6522099886E-01 -3.3453629031E-10
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1 3.7717939410E-10 4.6257550965E-02 7.1422933750E-13 -3.9371313327E-10 -4.8415046700E-02
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2 -2.0158590912E-09 7.1422933750E-13 4.6257550963E-02 2.1016768163E-09 -2.8402779435E-12
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3 -9.6522099886E-01 -3.9371313327E-10 2.1016768163E-09 1.9304270433E+00 1.2319228909E-10
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4 -3.3453629031E-10 -4.8415046700E-02 -2.8402779435E-12 1.2319228909E-10 1.4621391619E-01
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5 1.7855160986E-09 6.4867390050E-13 -4.8415046685E-02 -6.5106717659E-10 2.0327540885E-12
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6 -5.2027873836E-02 2.2757391073E-13 1.8907040842E-12 -9.6522007231E-01 2.3591578074E-10
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7 -2.0432886188E-12 -2.2534365607E-02 2.5381625415E-12 2.6245214419E-10 -4.8415147821E-02
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8 1.3193083418E-11 -1.1466340465E-12 -2.2534365615E-02 -1.4073202047E-09 2.9823040150E-13
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5 6 7 8
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0 1.7855160986E-09 -5.2027873836E-02 -2.0432886188E-12 1.3193083418E-11
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1 6.4867390050E-13 2.2757391073E-13 -2.2534365607E-02 -1.1466340465E-12
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2 -4.8415046685E-02 1.8907040842E-12 2.5381625415E-12 -2.2534365615E-02
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3 -6.5106717659E-10 -9.6522007231E-01 2.6245214419E-10 -1.4073202047E-09
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4 2.0327540885E-12 2.3591578074E-10 -4.8415147821E-02 2.9823040150E-13
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5 1.4621391619E-01 -1.2654105292E-09 -3.1249372990E-12 -4.8415147827E-02
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6 -1.2654105292E-09 1.0172549601E+00 -2.6859343894E-10 1.4374199555E-09
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7 -3.1249372990E-12 -2.6859343894E-10 4.6257653100E-02 8.7979902001E-13
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8 -4.8415147827E-02 1.4374199555E-09 8.7979902001E-13 4.6257653101E-02
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$vibrational_frequencies
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9
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0 0.000000
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1 0.000000
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2 0.000000
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3 0.000000
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4 0.000000
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5 600.703532
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6 600.703532
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7 1328.912392
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8 2416.816551
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$normal_modes
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9 9
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0 1 2 3 4
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0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5 6 7 8
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0 -2.3648407580E-09 -4.6552238897E-10 -7.0710664842E-01 -3.3154792498E-01
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1 1.2276547308E-01 -3.0798137360E-01 -2.4533875555E-10 -1.9830812166E-10
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2 -3.0798137360E-01 -1.2276547308E-01 1.3121764702E-09 1.0587844555E-09
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3 3.0553128916E-10 5.9475780235E-11 -3.5369919662E-07 8.8326227666E-01
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4 -3.2705431550E-01 8.2048017898E-01 6.5359681247E-10 5.7884064953E-11
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5 8.2048017898E-01 3.2705431550E-01 -3.4957149607E-09 -3.0583792470E-10
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6 2.1354678417E-09 4.2087184936E-10 7.0710691395E-01 -3.3154746879E-01
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7 1.2276545906E-01 -3.0798133843E-01 -2.4533886896E-10 1.5485256168E-10
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8 -3.0798133843E-01 -1.2276545906E-01 1.3121770764E-09 -8.2918139823E-10
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#
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# The atoms: label mass x y z (in bohrs)
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#
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$atoms
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3
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O 15.99900 2.051628489027 0.000888170893 0.184380580973
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C 12.01100 4.249993991510 0.000888172063 0.184380574714
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O 15.99900 6.448359745030 0.000888170893 0.184380580973
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$actual_temperature
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0.000000
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$frequency_scale_factor
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1.000000
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$dipole_derivatives
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9
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-1.4000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 -4.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -4.0000000000E-01
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3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 8.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 8.0000000000E-01
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-1.4000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 -4.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -4.0000000000E-01
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#
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# The IR spectrum
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# wavenumber eps Int TX TY TZ
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#
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$ir_spectrum
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9
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0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
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0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
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0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
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0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
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0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000
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600.70 0.01413744 71.44481416 0.000000 -0.031733 0.079608
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600.70 0.01413744 71.44481416 0.000000 0.079608 0.031733
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1328.91 0.00000000 0.00000000 -0.000000 0.000000 -0.000000
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2416.82 0.19163901 968.46501055 0.157305 0.000000 -0.000000
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$end
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