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95 lines
3.3 KiB
95 lines
3.3 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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-7.906650
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$hessian
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6
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0 1 2 3 4
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0 8.4758564328E-01 -1.9586528653E-13 9.9420864020E-15 -8.4758564327E-01 4.4592567559E-13
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1 -1.9586528653E-13 -5.7540195132E-03 -2.3384841278E-14 -9.0456931015E-13 5.7540195134E-03
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2 9.9420864020E-15 -2.3384841278E-14 -5.7540195132E-03 -1.1572655252E-13 2.3972966388E-14
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3 -8.4758564327E-01 -9.0456931015E-13 -1.1572655252E-13 8.4758564327E-01 6.5450892109E-13
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4 4.4592567559E-13 5.7540195134E-03 2.3972966388E-14 6.5450892109E-13 -5.7540195136E-03
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5 3.4003837488E-13 3.2581672750E-16 5.7540195134E-03 -2.3425390876E-13 -9.1394183800E-16
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5
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0 3.4003837488E-13
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1 3.2581672750E-16
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2 5.7540195134E-03
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3 -2.3425390876E-13
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4 -9.1394183800E-16
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5 -5.7540195136E-03
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$vibrational_frequencies
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6
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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 1673.234280
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$normal_modes
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6 6
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0 1 2 3 4
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0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5
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0 7.0710678119E-01
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1 0.0000000000E+00
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2 0.0000000000E+00
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3 -7.0710678119E-01
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4 0.0000000000E+00
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5 0.0000000000E+00
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#
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# The atoms: label mass x y z (in bohrs)
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#
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$atoms
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2
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O 15.99900 1.941114862176 -0.174610694774 -0.016686281763
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O 15.99900 4.211493279168 -0.174610694774 -0.016686281763
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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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$dipole_derivatives
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6
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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#
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# The IR spectrum
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# wavenumber eps Int TX TY TZ
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#
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$ir_spectrum
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6
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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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1673.23 0.00000000 0.00000000 0.000000 0.000000 0.000000
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$end
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