##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=4
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= Acetophenone
##JCAMP-DX= 4.24  $$ home made
##DATA TYPE= MASS SPECTRUM
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##BLOCK_ID=1
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##.INSTRUMENT PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##MOLFORM= C 8 H 8 O
##$MODELS=
<Models>
 <ModelData id="acetophenone" type="MOL">
acetophenone
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.6931    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  1
   -0.2141    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  2
    2.5839    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  3
    0.4615    1.2373   -0.0005 C   0  0  0  0  0  0  0  0  0  4
    0.5257   -1.1809    0.0001 C   0  0  0  0  0  0  0  0  0  5
    1.9188   -1.1393    0.0005 C   0  0  0  0  0  0  0  0  0  6
    1.8539    1.2756   -0.0001 C   0  0  0  0  0  0  0  0  0  7
   -0.1262    2.1703   -0.0009 H   0  0  0  0  0  0  0  0  0  8
    0.0144   -2.1556    0.0002 H   0  0  0  0  0  0  0  0  0  9
    2.4947   -2.0764    0.0009 H   0  0  0  0  0  0  0  0  0 10
    2.3756    2.2439   -0.0001 H   0  0  0  0  0  0  0  0  0 11
    3.6838    0.1161    0.0003 H   0  0  0  0  0  0  0  0  0 12
   -2.3403    1.0639    0.0008 O   0  0  0  0  0  0  0  0  0 13
   -2.3832   -1.3197   -0.0010 C   0  0  0  0  0  0  0  0  0 14
   -2.0973   -1.8988    0.9105 H   0  0  0  0  0  0  0  0  0 15
   -2.0899   -1.9018   -0.9082 H   0  0  0  0  0  0  0  0  0 16
   -3.4920   -1.1799   -0.0059 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  2  5  4  0  0  0
  2  4  4  0  0  0
  3 12  1  0  0  0
  4  7  4  0  0  0
  5  6  4  0  0  0
  6 10  1  0  0  0
  6  3  4  0  0  0
  7  3  4  0  0  0
  7 11  1  0  0  0
  8  4  1  0  0  0
  9  5  1  0  0  0
 13  1  2  0  0  0
 14 16  1  0  0  0
 14  1  1  0  0  0
 14 15  1  0  0  0
 17 14  1  0  0  0
M  END
  </ModelData>
 <ModelData id="2" type="MOL">
 acetophenone105

  created with ArgusLab version 4.0.1
 13 13  0  0  0  0  0  0  0  0  0 V2000
   -1.6931    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    1.2373   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.1809    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -1.1393    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.2756   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    1.0639    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    2.1703   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -2.1556    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -2.0764    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.2439   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.1161    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  4  4  0  0  0  0
  2  5  4  0  0  0  0
  3  6  4  0  0  0  0
  3  7  4  0  0  0  0
  3 13  1  0  0  0  0
  4  7  4  0  0  0  0
  4  9  1  0  0  0  0
  5  6  4  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
$$$$
 acetophenone77

  created with ArgusLab version 4.0.1
 11 11  0  0  0  0  0  0  0  0  0 V2000
   -0.2141    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    1.2373   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.1809    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -1.1393    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.2756   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    2.1703   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -2.1556    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -2.0764    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.2439   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.1161    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  4  0  0  0  0
  1  4  4  0  0  0  0
  2  5  4  0  0  0  0
  2  6  4  0  0  0  0
  2 11  1  0  0  0  0
  3  6  4  0  0  0  0
  3  7  1  0  0  0  0
  4  5  4  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END

  </ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnits="MASS UNITS" yUnits="ARBITRARY UNITS" >
</PeakData id="1" title="fragment 1 (~105)" peakShape="sharp" model="2.1"  xMax="106" xMin="104"  yMax="100" yMin="0" />
</PeakData id="2" title="fragment 2 (~77)" peakShape="sharp" model="2.2"  xMax="78" xMin="76"  yMax="100" yMin="0" />
</Peaks>
##XUNITS= MASS UNITS
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 121
##NPOINTS= 19
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0
38,52 39,80 43,219 50,202 51,419 52,40 63,38 74,66 75,37 76,46 77,1000 78,104
89,10 91,10 105,808 106,60 120,231 121,20
##END=
##TITLE= acetophenone
##JCAMP-DX= 4.24   $$ ISAS JCAMP-DX check program V1.1/a
##DATA TYPE= INFRARED SPECTRUM
##BLOCK_ID=2
##ORIGIN= Dept of Chemistry, UWI, JAMAICA
##OWNER= Public domain
##DATE=99/10/22
##TIME=13:54:00
##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER 1000 FT-IR
##CAS REGISTRY NO=98-86-2
##MOLFORM=C 8 H 8 O
##$MODELS=
<Models>
 <ModelData id="acetophenone" type="MOL">
acetophenone
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.6931    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  1
   -0.2141    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  2
    2.5839    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  3
    0.4615    1.2373   -0.0005 C   0  0  0  0  0  0  0  0  0  4
    0.5257   -1.1809    0.0001 C   0  0  0  0  0  0  0  0  0  5
    1.9188   -1.1393    0.0005 C   0  0  0  0  0  0  0  0  0  6
    1.8539    1.2756   -0.0001 C   0  0  0  0  0  0  0  0  0  7
   -0.1262    2.1703   -0.0009 H   0  0  0  0  0  0  0  0  0  8
    0.0144   -2.1556    0.0002 H   0  0  0  0  0  0  0  0  0  9
    2.4947   -2.0764    0.0009 H   0  0  0  0  0  0  0  0  0 10
    2.3756    2.2439   -0.0001 H   0  0  0  0  0  0  0  0  0 11
    3.6838    0.1161    0.0003 H   0  0  0  0  0  0  0  0  0 12
   -2.3403    1.0639    0.0008 O   0  0  0  0  0  0  0  0  0 13
   -2.3832   -1.3197   -0.0010 C   0  0  0  0  0  0  0  0  0 14
   -2.0973   -1.8988    0.9105 H   0  0  0  0  0  0  0  0  0 15
   -2.0899   -1.9018   -0.9082 H   0  0  0  0  0  0  0  0  0 16
   -3.4920   -1.1799   -0.0059 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  2  5  4  0  0  0
  2  4  4  0  0  0
  3 12  1  0  0  0
  4  7  4  0  0  0
  5  6  4  0  0  0
  6 10  1  0  0  0
  6  3  4  0  0  0
  7  3  4  0  0  0
  7 11  1  0  0  0
  8  4  1  0  0  0
  9  5  1  0  0  0
 13  1  2  0  0  0
 14 16  1  0  0  0
 14  1  1  0  0  0
 14 15  1  0  0  0
 17 14  1  0  0  0
M  END
  </ModelData>
 <ModelData id="1" type="XYZVIB" baseModel="acetophenone">
17
1  Energy: -1454.38826  Freq: 3199.35852
C    -1.693100    0.007800    0.000000   -0.000980    0.000120    0.000000
C    -0.214100    0.007800    0.000000    0.003900    0.000240    0.000000
C     2.583900    0.087200    0.000000   -0.072220   -0.001840   -0.000020
C     0.461500    1.237300   -0.000500    0.010380   -0.018700    0.000000
C     0.525700   -1.180900    0.000100    0.015340    0.031820    0.000000
C     1.918800   -1.139300    0.000500   -0.040360    0.066100   -0.000040
C     1.853900    1.275600   -0.000100   -0.033500   -0.061960    0.000000
H    -0.126200    2.170300   -0.000900   -0.119140    0.189180   -0.000080
H     0.014400   -2.155600    0.000200   -0.186580   -0.348620    0.000020
H     2.494700   -2.076400    0.000900    0.475780   -0.775720    0.000360
H     2.375600    2.243900   -0.000100    0.390940    0.727660   -0.000040
H     3.683800    0.116100    0.000300    0.835240    0.022160    0.000140
O    -2.340300    1.063900    0.000800    0.000140   -0.000180    0.000000
C    -2.383200   -1.319700   -0.001000    0.000140   -0.000080    0.000000
H    -2.097300   -1.898800    0.910500   -0.000140    0.000420   -0.001300
H    -2.089900   -1.901800   -0.908200   -0.000140    0.000420    0.001320
H    -3.492000   -1.179900   -0.005900   -0.000160    0.000180    0.000000
17
2  Energy: -1454.38826  Freq: 3191.02824
C    -1.693100    0.007800    0.000000   -0.000020   -0.000100    0.000000
C    -0.214100    0.007800    0.000000    0.000500   -0.001160    0.000000
C     2.583900    0.087200    0.000000    0.010280    0.004120    0.000000
C     0.461500    1.237300   -0.000500   -0.008280    0.016180    0.000000
C     0.525700   -1.180900    0.000100    0.015080    0.033000    0.000000
C     1.918800   -1.139300    0.000500   -0.044940    0.072480   -0.000040
C     1.853900    1.275600   -0.000100    0.046640    0.083920    0.000000
H    -0.126200    2.170300   -0.000900    0.107140   -0.168280    0.000080
H     0.014400   -2.155600    0.000200   -0.201220   -0.375680    0.000020
H     2.494700   -2.076400    0.000900    0.555100   -0.900540    0.000420
H     2.375600    2.243900   -0.000100   -0.563340   -1.044280    0.000060
H     3.683800    0.116100    0.000300   -0.127360    0.001920   -0.000020
O    -2.340300    1.063900    0.000800   -0.000040    0.000140    0.000000
C    -2.383200   -1.319700   -0.001000   -0.000040   -0.000380    0.000000
H    -2.097300   -1.898800    0.910500   -0.001160    0.002900   -0.005420
H    -2.089900   -1.901800   -0.908200   -0.001200    0.002940    0.005440
H    -3.492000   -1.179900   -0.005900    0.003980   -0.000640    0.000020
17
3  Energy: -1454.38826  Freq: 3184.0956
C    -1.693100    0.007800    0.000000    0.000240    0.000100    0.000000
C    -0.214100    0.007800    0.000000   -0.002420   -0.001100    0.000000
C     2.583900    0.087200    0.000000   -0.105340   -0.001760   -0.000020
C     0.461500    1.237300   -0.000500   -0.004880    0.013880    0.000000
C     0.525700   -1.180900    0.000100   -0.019660   -0.042320    0.000000
C     1.918800   -1.139300    0.000500    0.010800   -0.025820    0.000020
C     1.853900    1.275600   -0.000100    0.020840    0.045300    0.000000
H    -0.126200    2.170300   -0.000900    0.091420   -0.144720    0.000060
H     0.014400   -2.155600    0.000200    0.271100    0.511240   -0.000040
H     2.494700   -2.076400    0.000900   -0.186780    0.294680   -0.000140
H     2.375600    2.243900   -0.000100   -0.303940   -0.555860    0.000020
H     3.683800    0.116100    0.000300    1.325560    0.035500    0.000200
O    -2.340300    1.063900    0.000800    0.000040   -0.000040    0.000000
C    -2.383200   -1.319700   -0.001000    0.000160    0.000820    0.000000
H    -2.097300   -1.898800    0.910500    0.002720   -0.005800    0.010420
H    -2.089900   -1.901800   -0.908200    0.002800   -0.005840   -0.010400
H    -3.492000   -1.179900   -0.005900   -0.008800    0.001360   -0.000040
17
4  Energy: -1454.38826  Freq: 3179.94366
C    -1.693100    0.007800    0.000000    0.000980    0.000080    0.000000
C    -0.214100    0.007800    0.000000   -0.002580   -0.003740    0.000000
C     2.583900    0.087200    0.000000    0.027660    0.003280    0.000000
C     0.461500    1.237300   -0.000500   -0.002460    0.006080    0.000000
C     0.525700   -1.180900    0.000100   -0.056600   -0.103600    0.000000
C     1.918800   -1.139300    0.000500   -0.033160    0.050180   -0.000020
C     1.853900    1.275600   -0.000100   -0.007100   -0.015660    0.000000
H    -0.126200    2.170300   -0.000900    0.031200   -0.051380    0.000020
H     0.014400   -2.155600    0.000200    0.681560    1.295660   -0.000080
H     2.494700   -2.076400    0.000900    0.405760   -0.665440    0.000300
H     2.375600    2.243900   -0.000100    0.101160    0.186080    0.000000
H     3.683800    0.116100    0.000300   -0.342640   -0.007500   -0.000060
O    -2.340300    1.063900    0.000800   -0.000040   -0.000020    0.000000
C    -2.383200   -1.319700   -0.001000    0.000440    0.001980    0.000000
H    -2.097300   -1.898800    0.910500    0.006620   -0.014440    0.025960
H    -2.089900   -1.901800   -0.908200    0.006840   -0.014580   -0.025960
H    -3.492000   -1.179900   -0.005900   -0.022200    0.003380   -0.000100
17
5  Energy: -1454.38826  Freq: 3168.85918
C    -1.693100    0.007800    0.000000    0.001560    0.000020    0.000000
C    -0.214100    0.007800    0.000000   -0.003320    0.005200    0.000000
C     2.583900    0.087200    0.000000   -0.000140   -0.002880    0.000000
C     0.461500    1.237300   -0.000500   -0.084780    0.131080   -0.000060
C     0.525700   -1.180900    0.000100    0.006660    0.008000    0.000000
C     1.918800   -1.139300    0.000500   -0.001000    0.002740    0.000000
C     1.853900    1.275600   -0.000100   -0.016500   -0.024600    0.000000
H    -0.126200    2.170300   -0.000900    1.010580   -1.636620    0.000720
H     0.014400   -2.155600    0.000200   -0.070660   -0.134960    0.000000
H     2.494700   -2.076400    0.000900    0.015260   -0.024180    0.000000
H     2.375600    2.243900   -0.000100    0.189480    0.360740   -0.000020
H     3.683800    0.116100    0.000300    0.018240   -0.000880    0.000000
O    -2.340300    1.063900    0.000800    0.000000    0.000680    0.000000
C    -2.383200   -1.319700   -0.001000   -0.000140   -0.000260    0.000000
H    -2.097300   -1.898800    0.910500   -0.000720    0.002000   -0.003480
H    -2.089900   -1.901800   -0.908200   -0.000740    0.002020    0.003460
H    -3.492000   -1.179900   -0.005900    0.002640   -0.000700    0.000020
17
6  Energy: -1454.38826  Freq: 3154.48519
C    -1.693100    0.007800    0.000000    0.003500    0.011740    0.000020
C    -0.214100    0.007800    0.000000   -0.000960   -0.000360    0.000000
C     2.583900    0.087200    0.000000    0.000500   -0.000060    0.000000
C     0.461500    1.237300   -0.000500   -0.000260    0.000200    0.000000
C     0.525700   -1.180900    0.000100    0.001960    0.003580    0.000000
C     1.918800   -1.139300    0.000500    0.000460   -0.000620    0.000000
C     1.853900    1.275600   -0.000100    0.000120    0.000240    0.000000
H    -0.126200    2.170300   -0.000900    0.001180   -0.001780    0.000000
H     0.014400   -2.155600    0.000200   -0.021080   -0.045580    0.000000
H     2.494700   -2.076400    0.000900   -0.005220    0.008600    0.000000
H     2.375600    2.243900   -0.000100   -0.001520   -0.002600    0.000000
H     3.683800    0.116100    0.000300   -0.006520   -0.000200    0.000000
O    -2.340300    1.063900    0.000800    0.001360   -0.002760    0.000000
C    -2.383200   -1.319700   -0.001000    0.034620    0.064080    0.000180
H    -2.097300   -1.898800    0.910500    0.269100   -0.499240    0.824500
H    -2.089900   -1.901800   -0.908200    0.276380   -0.503120   -0.822280
H    -3.492000   -1.179900   -0.005900   -1.009900    0.148580   -0.004380
17
7  Energy: -1454.38826  Freq: 3064.50464
C    -1.693100    0.007800    0.000000   -0.006520    0.005060    0.000060
C    -0.214100    0.007800    0.000000    0.001340    0.000720    0.000000
C     2.583900    0.087200    0.000000    0.000020   -0.000040    0.000000
C     0.461500    1.237300   -0.000500    0.000000   -0.000040    0.000000
C     0.525700   -1.180900    0.000100    0.000480    0.000600    0.000000
C     1.918800   -1.139300    0.000500   -0.000020   -0.000040    0.000000
C     1.853900    1.275600   -0.000100   -0.000060    0.000040    0.000000
H    -0.126200    2.170300   -0.000900    0.000200   -0.000500    0.000000
H     0.014400   -2.155600    0.000200    0.000520   -0.009540    0.000000
H     2.494700   -2.076400    0.000900   -0.000300    0.000380    0.000000
H     2.375600    2.243900   -0.000100   -0.000080   -0.000160    0.000000
H     3.683800    0.116100    0.000300   -0.000540   -0.000040    0.000000
O    -2.340300    1.063900    0.000800    0.000860   -0.003080    0.000000
C    -2.383200   -1.319700   -0.001000   -0.136840    0.071320    0.001780
H    -2.097300   -1.898800    0.910500    0.119940   -0.350300    0.605520
H    -2.089900   -1.901800   -0.908200    0.135680   -0.374320   -0.634900
H    -3.492000   -1.179900   -0.005900    1.418220   -0.141680    0.007360
17
8  Energy: -1454.38826  Freq: 3062.60109
C    -1.693100    0.007800    0.000000   -0.000080    0.000100   -0.004940
C    -0.214100    0.007800    0.000000    0.000020    0.000000   -0.000260
C     2.583900    0.087200    0.000000    0.000000    0.000000    0.000000
C     0.461500    1.237300   -0.000500    0.000000    0.000000   -0.000020
C     0.525700   -1.180900    0.000100    0.000000    0.000000   -0.000060
C     1.918800   -1.139300    0.000500    0.000000    0.000000    0.000020
C     1.853900    1.275600   -0.000100    0.000000    0.000000    0.000000
H    -0.126200    2.170300   -0.000900    0.000000   -0.000020    0.000020
H     0.014400   -2.155600    0.000200    0.000020   -0.000120   -0.000380
H     2.494700   -2.076400    0.000900    0.000000    0.000000    0.000100
H     2.375600    2.243900   -0.000100    0.000000    0.000020    0.000020
H     3.683800    0.116100    0.000300   -0.000040    0.000000   -0.000040
O    -2.340300    1.063900    0.000800    0.000020   -0.000040   -0.000360
C    -2.383200   -1.319700   -0.001000   -0.001640    0.000980   -0.162600
H    -2.097300   -1.898800    0.910500    0.352520   -0.729600    1.057220
H    -2.089900   -1.901800   -0.908200   -0.356120    0.719720    1.029200
H    -3.492000   -1.179900   -0.005900    0.023500   -0.002400   -0.080520
17
9  Energy: -1454.38826  Freq: 2038.51869
C    -1.693100    0.007800    0.000000    0.374740   -0.627180   -0.000440
C    -0.214100    0.007800    0.000000   -0.042840    0.015340    0.000000
C     2.583900    0.087200    0.000000   -0.003020   -0.001800    0.000000
C     0.461500    1.237300   -0.000500    0.004920   -0.009540    0.000000
C     0.525700   -1.180900    0.000100   -0.032000    0.006660    0.000000
C     1.918800   -1.139300    0.000500    0.018580    0.004380    0.000000
C     1.853900    1.275600   -0.000100    0.001500    0.002180    0.000000
H    -0.126200    2.170300   -0.000900    0.021460    0.010120    0.000020
H     0.014400   -2.155600    0.000200   -0.012400   -0.008460    0.000000
H     2.494700   -2.076400    0.000900    0.004000   -0.005300    0.000000
H     2.375600    2.243900   -0.000100    0.007260    0.000680    0.000000
H     3.683800    0.116100    0.000300    0.001020   -0.002580    0.000000
O    -2.340300    1.063900    0.000800   -0.254640    0.416480    0.000280
C    -2.383200   -1.319700   -0.001000    0.003800    0.054800    0.000060
H    -2.097300   -1.898800    0.910500    0.070800    0.057440    0.051000
H    -2.089900   -1.901800   -0.908200    0.071720    0.058220   -0.051040
H    -3.492000   -1.179900   -0.005900   -0.002600   -0.106000   -0.000160
17
10  Energy: -1454.38826  Freq: 1777.14843
C    -1.693100    0.007800    0.000000    0.034680    0.001740    0.000020
C    -0.214100    0.007800    0.000000   -0.222040    0.103820    0.000020
C     2.583900    0.087200    0.000000    0.124640   -0.093620    0.000000
C     0.461500    1.237300   -0.000500    0.284240    0.063420    0.000040
C     0.525700   -1.180900    0.000100    0.342520   -0.154400    0.000080
C     1.918800   -1.139300    0.000500   -0.256480   -0.040300   -0.000040
C     1.853900    1.275600   -0.000100   -0.316220    0.128200   -0.000080
H    -0.126200    2.170300   -0.000900   -0.060560   -0.125540    0.000080
H     0.014400   -2.155600    0.000200   -0.115480    0.073440   -0.000040
H     2.494700   -2.076400    0.000900    0.008180    0.093060   -0.000020
H     2.375600    2.243900   -0.000100    0.063940   -0.066060    0.000020
H     3.683800    0.116100    0.000300    0.093960    0.031440    0.000000
O    -2.340300    1.063900    0.000800    0.009040   -0.006260    0.000000
C    -2.383200   -1.319700   -0.001000   -0.003120    0.000300    0.000000
H    -2.097300   -1.898800    0.910500    0.004100    0.001120   -0.001640
H    -2.089900   -1.901800   -0.908200    0.004140    0.001160    0.001660
H    -3.492000   -1.179900   -0.005900   -0.001280   -0.018400    0.000020
17
11  Energy: -1454.38826  Freq: 1763.64199
C    -1.693100    0.007800    0.000000   -0.005040   -0.003740    0.000020
C    -0.214100    0.007800    0.000000    0.020960    0.368040   -0.000080
C     2.583900    0.087200    0.000000   -0.030900   -0.370820    0.000100
C     0.461500    1.237300   -0.000500   -0.193240   -0.219820    0.000060
C     0.525700   -1.180900    0.000100    0.029700   -0.171020    0.000000
C     1.918800   -1.139300    0.000500    0.172420    0.230700   -0.000060
C     1.853900    1.275600   -0.000100    0.000640    0.166860    0.000000
H    -0.126200    2.170300   -0.000900    0.091520   -0.011660    0.000040
H     0.014400   -2.155600    0.000200   -0.085600   -0.073080   -0.000060
H     2.494700   -2.076400    0.000900   -0.114920    0.025480   -0.000040
H     2.375600    2.243900   -0.000100    0.071780    0.091960    0.000040
H     3.683800    0.116100    0.000300   -0.035280    0.126100   -0.000040
O    -2.340300    1.063900    0.000800    0.015200   -0.008500    0.000000
C    -2.383200   -1.319700   -0.001000   -0.008640   -0.001240   -0.000020
H    -2.097300   -1.898800    0.910500    0.005300   -0.000880   -0.003820
H    -2.089900   -1.901800   -0.908200    0.005220   -0.000840    0.003900
H    -3.492000   -1.179900   -0.005900   -0.011120   -0.009680   -0.000060
17
12  Energy: -1454.38826  Freq: 1628.42177
C    -1.693100    0.007800    0.000000   -0.127160   -0.063700   -0.000040
C    -0.214100    0.007800    0.000000    0.318340    0.006740   -0.000020
C     2.583900    0.087200    0.000000    0.150060   -0.030000   -0.000020
C     0.461500    1.237300   -0.000500   -0.061200   -0.145960    0.000060
C     0.525700   -1.180900    0.000100   -0.046720    0.138500   -0.000020
C     1.918800   -1.139300    0.000500   -0.168040   -0.123860    0.000020
C     1.853900    1.275600   -0.000100   -0.166160    0.145120   -0.000040
H    -0.126200    2.170300   -0.000900    0.321760    0.089740    0.000000
H     0.014400   -2.155600    0.000200    0.320480   -0.050960    0.000140
H     2.494700   -2.076400    0.000900    0.261460    0.142380   -0.000020
H     2.375600    2.243900   -0.000100    0.262940   -0.091860    0.000060
H     3.683800    0.116100    0.000300    0.136140    0.034540    0.000000
O    -2.340300    1.063900    0.000800   -0.018480    0.025560    0.000020
C    -2.383200   -1.319700   -0.001000    0.019360    0.023400    0.000060
H    -2.097300   -1.898800    0.910500   -0.022080    0.005500    0.006000
H    -2.089900   -1.901800   -0.908200   -0.022700    0.005260   -0.006160
H    -3.492000   -1.179900   -0.005900    0.006900    0.052320   -0.000260
17
13  Energy: -1454.38826  Freq: 1568.15468
C    -1.693100    0.007800    0.000000    0.036060    0.024480   -0.000020
C    -0.214100    0.007800    0.000000   -0.013200   -0.248900    0.000040
C     2.583900    0.087200    0.000000    0.003580   -0.232000    0.000060
C     0.461500    1.237300   -0.000500   -0.158960    0.089300   -0.000080
C     0.525700   -1.180900    0.000100    0.162940    0.086260    0.000040
C     1.918800   -1.139300    0.000500   -0.175160    0.074020   -0.000080
C     1.853900    1.275600   -0.000100    0.177280    0.077780    0.000040
H    -0.126200    2.170300   -0.000900    0.113000    0.251040   -0.000060
H     0.014400   -2.155600    0.000200   -0.172340    0.254000   -0.000120
H     2.494700   -2.076400    0.000900    0.120520    0.250000   -0.000060
H     2.375600    2.243900   -0.000100   -0.149640    0.249440   -0.000080
H     3.683800    0.116100    0.000300   -0.014020    0.459440   -0.000100
O    -2.340300    1.063900    0.000800   -0.018340    0.013940    0.000020
C    -2.383200   -1.319700   -0.001000   -0.001680   -0.013280   -0.000020
H    -2.097300   -1.898800    0.910500    0.009580    0.000760    0.003700
H    -2.089900   -1.901800   -0.908200    0.009980    0.000800   -0.003620
H    -3.492000   -1.179900   -0.005900    0.006420    0.009540    0.000200
17
14  Energy: -1454.38826  Freq: 1461.93416
C    -1.693100    0.007800    0.000000   -0.261760   -0.151560   -0.000120
C    -0.214100    0.007800    0.000000    0.193200   -0.013660    0.000020
C     2.583900    0.087200    0.000000   -0.129340   -0.028440    0.000020
C     0.461500    1.237300   -0.000500    0.127140    0.059900    0.000020
C     0.525700   -1.180900    0.000100    0.111980   -0.037720    0.000040
C     1.918800   -1.139300    0.000500   -0.010740    0.159280   -0.000060
C     1.853900    1.275600   -0.000100   -0.007660   -0.135600    0.000000
H    -0.126200    2.170300   -0.000900   -0.143560   -0.123300   -0.000040
H     0.014400   -2.155600    0.000200   -0.257000    0.169200   -0.000120
H     2.494700   -2.076400    0.000900   -0.303380   -0.017340   -0.000060
H     2.375600    2.243900   -0.000100   -0.338160    0.038980   -0.000060
H     3.683800    0.116100    0.000300   -0.137260    0.023300   -0.000060
O    -2.340300    1.063900    0.000800   -0.004280    0.016240    0.000000
C    -2.383200   -1.319700   -0.001000    0.098040    0.136220    0.000160
H    -2.097300   -1.898800    0.910500   -0.118500   -0.108200   -0.064860
H    -2.089900   -1.901800   -0.908200   -0.120040   -0.108580    0.064400
H    -3.492000   -1.179900   -0.005900    0.045880    0.006100   -0.000140
17
15  Energy: -1454.38826  Freq: 1421.39268
C    -1.693100    0.007800    0.000000   -0.026600   -0.002180   -0.000100
C    -0.214100    0.007800    0.000000    0.070180   -0.015100   -0.000020
C     2.583900    0.087200    0.000000   -0.030780   -0.008020    0.000000
C     0.461500    1.237300   -0.000500    0.043420    0.003120    0.000020
C     0.525700   -1.180900    0.000100    0.016100    0.000280    0.000020
C     1.918800   -1.139300    0.000500    0.009540    0.049200   -0.000020
C     1.853900    1.275600   -0.000100   -0.034400   -0.029960    0.000000
H    -0.126200    2.170300   -0.000900    0.005920   -0.023920    0.000000
H     0.014400   -2.155600    0.000200   -0.162300    0.098700   -0.000480
H     2.494700   -2.076400    0.000900   -0.084700   -0.007240    0.000000
H     2.375600    2.243900   -0.000100   -0.063300   -0.015520    0.000000
H     3.683800    0.116100    0.000300   -0.031940   -0.049540    0.000000
O    -2.340300    1.063900    0.000800   -0.014000    0.024500    0.000020
C    -2.383200   -1.319700   -0.001000   -0.110480   -0.176460   -0.000920
H    -2.097300   -1.898800    0.910500    0.612880    0.390360    0.105600
H    -2.089900   -1.901800   -0.908200    0.624160    0.391080   -0.099860
H    -3.492000   -1.179900   -0.005900    0.072660    0.962000    0.006580
17
16  Energy: -1454.38826  Freq: 1385.5525
C    -1.693100    0.007800    0.000000   -0.001220   -0.000740    0.004520
C    -0.214100    0.007800    0.000000    0.002120    0.010240   -0.000860
C     2.583900    0.087200    0.000000   -0.002440    0.007300    0.000160
C     0.461500    1.237300   -0.000500   -0.005840   -0.003300    0.000480
C     0.525700   -1.180900    0.000100    0.009320   -0.002860   -0.001140
C     1.918800   -1.139300    0.000500   -0.010560   -0.003500    0.000540
C     1.853900    1.275600   -0.000100    0.009840   -0.006980    0.000080
H    -0.126200    2.170300   -0.000900   -0.019220   -0.011520   -0.001680
H     0.014400   -2.155600    0.000200    0.027720   -0.012600    0.020720
H     2.494700   -2.076400    0.000900   -0.008260   -0.002080   -0.001220
H     2.375600    2.243900   -0.000100   -0.002340   -0.000460   -0.000580
H     3.683800    0.116100    0.000300   -0.002900    0.020200   -0.000860
O    -2.340300    1.063900    0.000800    0.000100    0.000960    0.001200
C    -2.383200   -1.319700   -0.001000    0.001300   -0.007180    0.128520
H    -2.097300   -1.898800    0.910500    0.759920    0.090540   -0.122600
H    -2.089900   -1.901800   -0.908200   -0.792820   -0.016620   -0.192140
H    -3.492000   -1.179900   -0.005900    0.006380    0.001060   -1.297060
17
17  Energy: -1454.38826  Freq: 1383.59167
C    -1.693100    0.007800    0.000000    0.016780    0.013780    0.000260
C    -0.214100    0.007800    0.000000   -0.023080   -0.156260   -0.000080
C     2.583900    0.087200    0.000000    0.028080   -0.117680   -0.000020
C     0.461500    1.237300   -0.000500    0.099260    0.053960    0.000080
C     0.525700   -1.180900    0.000100   -0.138580    0.046380   -0.000060
C     1.918800   -1.139300    0.000500    0.159980    0.062700    0.000080
C     1.853900    1.275600   -0.000100   -0.152640    0.098620   -0.000020
H    -0.126200    2.170300   -0.000900    0.279420    0.163760   -0.000260
H     0.014400   -2.155600    0.000200   -0.376920    0.172020    0.000920
H     2.494700   -2.076400    0.000900    0.116960    0.036140   -0.000140
H     2.375600    2.243900   -0.000100    0.001420    0.015980   -0.000040
H     3.683800    0.116100    0.000300    0.034420   -0.305900   -0.000040
O    -2.340300    1.063900    0.000800   -0.003340   -0.010620    0.000060
C    -2.383200   -1.319700   -0.001000   -0.027040    0.069360    0.007940
H    -2.097300   -1.898800    0.910500    0.273760   -0.387480   -0.352480
H    -2.089900   -1.901800   -0.908200    0.173400   -0.392620    0.335660
H    -3.492000   -1.179900   -0.005900   -0.005640    0.022300   -0.082240
17
18  Energy: -1454.38826  Freq: 1374.95995
C    -1.693100    0.007800    0.000000   -0.000980   -0.014200   -0.000040
C    -0.214100    0.007800    0.000000   -0.006400    0.092220   -0.000020
C     2.583900    0.087200    0.000000    0.007020    0.092660    0.000020
C     0.461500    1.237300   -0.000500   -0.088120   -0.042840   -0.000040
C     0.525700   -1.180900    0.000100    0.078100   -0.036200    0.000000
C     1.918800   -1.139300    0.000500   -0.094300   -0.060960    0.000000
C     1.853900    1.275600   -0.000100    0.098140   -0.040460    0.000020
H    -0.126200    2.170300   -0.000900   -0.122240   -0.061340    0.000100
H     0.014400   -2.155600    0.000200    0.057540   -0.023600    0.000120
H     2.494700   -2.076400    0.000900   -0.056420   -0.037420    0.000040
H     2.375600    2.243900   -0.000100    0.102260   -0.041900    0.000040
H     3.683800    0.116100    0.000300    0.005020    0.173080    0.000000
O    -2.340300    1.063900    0.000800    0.002660   -0.003880    0.000020
C    -2.383200   -1.319700   -0.001000   -0.076140    0.091880    0.000860
H    -2.097300   -1.898800    0.910500    0.493000   -0.579900   -0.561100
H    -2.089900   -1.901800   -0.908200    0.474420   -0.578360    0.563940
H    -3.492000   -1.179900   -0.005900   -0.010660    0.232320   -0.012880
17
19  Energy: -1454.38826  Freq: 1322.10145
C    -1.693100    0.007800    0.000000    0.014880    0.016160    0.000000
C    -0.214100    0.007800    0.000000    0.018400   -0.044940    0.000020
C     2.583900    0.087200    0.000000   -0.001600    0.123220    0.000000
C     0.461500    1.237300   -0.000500   -0.105140   -0.066200   -0.000020
C     0.525700   -1.180900    0.000100    0.110260   -0.045760    0.000040
C     1.918800   -1.139300    0.000500    0.000420    0.025820   -0.000020
C     1.853900    1.275600   -0.000100   -0.013440    0.015440   -0.000020
H    -0.126200    2.170300   -0.000900    0.480800    0.294940    0.000040
H     0.014400   -2.155600    0.000200   -0.657380    0.357420   -0.000400
H     2.494700   -2.076400    0.000900   -0.507020   -0.284660    0.000060
H     2.375600    2.243900   -0.000100    0.553800   -0.290280    0.000160
H     3.683800    0.116100    0.000300    0.009780   -0.332500    0.000080
O    -2.340300    1.063900    0.000800   -0.008920    0.008320    0.000020
C    -2.383200   -1.319700   -0.001000    0.012320   -0.010400    0.000200
H    -2.097300   -1.898800    0.910500   -0.081540    0.035980    0.056820
H    -2.089900   -1.901800   -0.908200   -0.082440    0.035740   -0.057920
H    -3.492000   -1.179900   -0.005900   -0.004480   -0.107840   -0.001380
17
20  Energy: -1454.38826  Freq: 1278.6923
C    -1.693100    0.007800    0.000000   -0.202740   -0.157320   -0.000220
C    -0.214100    0.007800    0.000000   -0.145000   -0.001900    0.000080
C     2.583900    0.087200    0.000000    0.146700    0.017880   -0.000020
C     0.461500    1.237300   -0.000500   -0.083120    0.114280   -0.000120
C     0.525700   -1.180900    0.000100   -0.067200   -0.121780   -0.000020
C     1.918800   -1.139300    0.000500    0.061360   -0.129620    0.000080
C     1.853900    1.275600   -0.000100    0.084100    0.123640    0.000020
H    -0.126200    2.170300   -0.000900   -0.001980    0.170000    0.000020
H     0.014400   -2.155600    0.000200   -0.226840   -0.045000   -0.000140
H     2.494700   -2.076400    0.000900    0.106680   -0.107660    0.000060
H     2.375600    2.243900   -0.000100    0.107580    0.118700   -0.000020
H     3.683800    0.116100    0.000300    0.151520    0.088200    0.000000
O    -2.340300    1.063900    0.000800    0.044420   -0.036620   -0.000020
C    -2.383200   -1.319700   -0.001000    0.114780    0.110280    0.000320
H    -2.097300   -1.898800    0.910500    0.055460    0.207800    0.082800
H    -2.089900   -1.901800   -0.908200    0.055240    0.207160   -0.082980
H    -3.492000   -1.179900   -0.005900    0.133100    0.473420   -0.000840
17
21  Energy: -1454.38826  Freq: 1242.43109
C    -1.693100    0.007800    0.000000    0.004620    0.001720    0.000000
C    -0.214100    0.007800    0.000000    0.013280    0.026480   -0.000040
C     2.583900    0.087200    0.000000    0.029140    0.006180    0.000020
C     0.461500    1.237300   -0.000500   -0.003280   -0.052660    0.000020
C     0.525700   -1.180900    0.000100   -0.031480    0.037220    0.000000
C     1.918800   -1.139300    0.000500   -0.001840    0.001820    0.000000
C     1.853900    1.275600   -0.000100    0.015540   -0.036360    0.000020
H    -0.126200    2.170300   -0.000900   -0.694220   -0.481060    0.000020
H     0.014400   -2.155600    0.000200   -0.793900    0.443180   -0.000600
H     2.494700   -2.076400    0.000900    0.668600    0.418900    0.000020
H     2.375600    2.243900   -0.000100    0.405320   -0.249520    0.000100
H     3.683800    0.116100    0.000300    0.028820    0.113420   -0.000040
O    -2.340300    1.063900    0.000800    0.002880   -0.002120    0.000000
C    -2.383200   -1.319700   -0.001000    0.007360   -0.001440    0.000140
H    -2.097300   -1.898800    0.910500   -0.026720    0.036120    0.035740
H    -2.089900   -1.901800   -0.908200   -0.026980    0.036100   -0.036220
H    -3.492000   -1.179900   -0.005900   -0.003960   -0.080460   -0.001060
17
22  Energy: -1454.38826  Freq: 1198.09304
C    -1.693100    0.007800    0.000000   -0.006520   -0.006320   -0.000020
C    -0.214100    0.007800    0.000000    0.000920    0.051040    0.000020
C     2.583900    0.087200    0.000000    0.004560    0.020320    0.000040
C     0.461500    1.237300   -0.000500   -0.092960    0.003160   -0.000040
C     0.525700   -1.180900    0.000100    0.090800   -0.003700    0.000000
C     1.918800   -1.139300    0.000500   -0.038900   -0.015020   -0.000040
C     1.853900    1.275600   -0.000100    0.040520   -0.007760    0.000020
H    -0.126200    2.170300   -0.000900    0.031440    0.083400    0.000080
H     0.014400   -2.155600    0.000200   -0.033420    0.063260    0.000040
H     2.494700   -2.076400    0.000900    0.522580    0.324760    0.000060
H     2.375600    2.243900   -0.000100   -0.580460    0.322760   -0.000160
H     3.683800    0.116100    0.000300    0.041760   -1.400860    0.000260
O    -2.340300    1.063900    0.000800    0.000800    0.003640    0.000000
C    -2.383200   -1.319700   -0.001000    0.001940    0.003040    0.000000
H    -2.097300   -1.898800    0.910500   -0.000480    0.001680    0.000380
H    -2.089900   -1.901800   -0.908200   -0.000440    0.001680   -0.000360
H    -3.492000   -1.179900   -0.005900    0.002040    0.011600    0.000020
17
23  Energy: -1454.38826  Freq: 1179.18285
C    -1.693100    0.007800    0.000000   -0.034540   -0.027000   -0.000080
C    -0.214100    0.007800    0.000000   -0.048900   -0.078360    0.000020
C     2.583900    0.087200    0.000000   -0.044720   -0.061900    0.000020
C     0.461500    1.237300   -0.000500   -0.033740    0.050720   -0.000020
C     0.525700   -1.180900    0.000100    0.043960    0.063920   -0.000020
C     1.918800   -1.139300    0.000500    0.002220    0.096120   -0.000040
C     1.853900    1.275600   -0.000100    0.008300    0.037140    0.000020
H    -0.126200    2.170300   -0.000900   -0.480160   -0.230900   -0.000060
H     0.014400   -2.155600    0.000200    0.636780   -0.251300    0.000620
H     2.494700   -2.076400    0.000900   -0.153600   -0.004880   -0.000060
H     2.375600    2.243900   -0.000100    0.833200   -0.413500    0.000220
H     3.683800    0.116100    0.000300   -0.029120   -0.544180    0.000080
O    -2.340300    1.063900    0.000800    0.003260   -0.003380    0.000000
C    -2.383200   -1.319700   -0.001000    0.030440    0.029160   -0.000040
H    -2.097300   -1.898800    0.910500    0.007260   -0.002220   -0.013900
H    -2.089900   -1.901800   -0.908200    0.007160   -0.002480    0.014080
H    -3.492000   -1.179900   -0.005900    0.044300    0.194020    0.000700
17
24  Energy: -1454.38826  Freq: 1174.29579
C    -1.693100    0.007800    0.000000    0.029740    0.046680    0.000100
C    -0.214100    0.007800    0.000000    0.100580   -0.025540   -0.000040
C     2.583900    0.087200    0.000000    0.146000   -0.025960   -0.000060
C     0.461500    1.237300   -0.000500   -0.040720    0.058140    0.000000
C     0.525700   -1.180900    0.000100   -0.016080   -0.013700    0.000040
C     1.918800   -1.139300    0.000500    0.008940   -0.047680    0.000040
C     1.853900    1.275600   -0.000100    0.003420    0.100660    0.000040
H    -0.126200    2.170300   -0.000900   -0.772220   -0.391760   -0.000160
H     0.014400   -2.155600    0.000200   -0.189480    0.073680   -0.000220
H     2.494700   -2.076400    0.000900   -0.701580   -0.488180    0.000000
H     2.375600    2.243900   -0.000100   -0.320420    0.274280   -0.000160
H     3.683800    0.116100    0.000300    0.146560   -0.203260    0.000100
O    -2.340300    1.063900    0.000800   -0.027400    0.034060    0.000020
C    -2.383200   -1.319700   -0.001000   -0.031340   -0.053040   -0.000100
H    -2.097300   -1.898800    0.910500   -0.040420   -0.071100   -0.010560
H    -2.089900   -1.901800   -0.908200   -0.040800   -0.071480    0.010520
H    -3.492000   -1.179900   -0.005900   -0.036780   -0.134300   -0.000060
17
25  Energy: -1454.38826  Freq: 1081.53638
C    -1.693100    0.007800    0.000000    0.003520   -0.069520   -0.001260
C    -0.214100    0.007800    0.000000   -0.111120   -0.007700    0.000380
C     2.583900    0.087200    0.000000   -0.120300   -0.008860   -0.000040
C     0.461500    1.237300   -0.000500    0.066040   -0.209500   -0.000120
C     0.525700   -1.180900    0.000100    0.056860    0.236900   -0.000100
C     1.918800   -1.139300    0.000500    0.024520   -0.090880    0.000000
C     1.853900    1.275600   -0.000100    0.031580    0.104460    0.000020
H    -0.126200    2.170300   -0.000900   -0.049080   -0.272920    0.000960
H     0.014400   -2.155600    0.000200   -0.039460    0.277780    0.000100
H     2.494700   -2.076400    0.000900   -0.274300   -0.263260    0.000220
H     2.375600    2.243900   -0.000100   -0.215820    0.226620   -0.000060
H     3.683800    0.116100    0.000300   -0.118000   -0.049640    0.000080
O    -2.340300    1.063900    0.000800    0.048520   -0.087320    0.000140
C    -2.383200   -1.319700   -0.001000    0.010100    0.133300    0.001160
H    -2.097300   -1.898800    0.910500    0.195460    0.245240    0.026640
H    -2.089900   -1.901800   -0.908200    0.201020    0.254580   -0.028320
H    -3.492000   -1.179900   -0.005900   -0.007440   -0.083540   -0.001920
17
26  Energy: -1454.38826  Freq: 1066.98184
C    -1.693100    0.007800    0.000000    0.000320    0.000560   -0.259080
C    -0.214100    0.007800    0.000000    0.000960    0.000060    0.099560
C     2.583900    0.087200    0.000000    0.000920    0.000000   -0.002180
C     0.461500    1.237300   -0.000500   -0.000480    0.001400   -0.043860
C     0.525700   -1.180900    0.000100   -0.000460   -0.001540   -0.033820
C     1.918800   -1.139300    0.000500   -0.000320    0.000780    0.005760
C     1.853900    1.275600   -0.000100   -0.000360   -0.000820    0.010560
H    -0.126200    2.170300   -0.000900   -0.000180    0.001640    0.162060
H     0.014400   -2.155600    0.000200    0.000540   -0.002000    0.106060
H     2.494700   -2.076400    0.000900    0.001060    0.001540   -0.003820
H     2.375600    2.243900   -0.000100    0.001000   -0.001460   -0.018240
H     3.683800    0.116100    0.000300    0.000900    0.000200    0.000980
O    -2.340300    1.063900    0.000800   -0.000220    0.000060    0.041520
C    -2.383200   -1.319700   -0.001000   -0.000560   -0.000280    0.207840
H    -2.097300   -1.898800    0.910500   -0.428360   -0.777940   -0.219520
H    -2.089900   -1.901800   -0.908200    0.426360    0.774700   -0.218900
H    -3.492000   -1.179900   -0.005900    0.001520    0.000460   -0.286380
17
27  Energy: -1454.38826  Freq: 1055.05361
C    -1.693100    0.007800    0.000000   -0.022700    0.048100   -0.000820
C    -0.214100    0.007800    0.000000   -0.062860    0.004400    0.000400
C     2.583900    0.087200    0.000000   -0.058020    0.005880   -0.000060
C     0.461500    1.237300   -0.000500    0.032420   -0.095880   -0.000140
C     0.525700   -1.180900    0.000100    0.027960    0.068680   -0.000260
C     1.918800   -1.139300    0.000500    0.031360   -0.056620    0.000140
C     1.853900    1.275600   -0.000100    0.014740    0.043480    0.000040
H    -0.126200    2.170300   -0.000900    0.024660   -0.095900    0.000740
H     0.014400   -2.155600    0.000200   -0.043000    0.102320    0.001300
H     2.494700   -2.076400    0.000900    0.010860   -0.064220   -0.000280
H     2.375600    2.243900   -0.000100   -0.084060    0.092420   -0.000160
H     3.683800    0.116100    0.000300   -0.057060    0.042080    0.000160
O    -2.340300    1.063900    0.000800   -0.026420    0.091920    0.000180
C    -2.383200   -1.319700   -0.001000    0.146380   -0.142900    0.000520
H    -2.097300   -1.898800    0.910500   -0.476740   -0.448460   -0.029140
H    -2.089900   -1.901800   -0.908200   -0.478520   -0.449880    0.026660
H    -3.492000   -1.179900   -0.005900    0.220880    0.850880    0.000460
17
28  Energy: -1454.38826  Freq: 1011.1811
C    -1.693100    0.007800    0.000000    0.000020    0.000060   -0.014180
C    -0.214100    0.007800    0.000000   -0.000040    0.000000   -0.038700
C     2.583900    0.087200    0.000000    0.000020    0.000040    0.181980
C     0.461500    1.237300   -0.000500   -0.000040    0.000040    0.110960
C     0.525700   -1.180900    0.000100   -0.000040    0.000000    0.070900
C     1.918800   -1.139300    0.000500    0.000020   -0.000080   -0.139220
C     1.853900    1.275600   -0.000100    0.000020    0.000000   -0.173040
H    -0.126200    2.170300   -0.000900    0.000020   -0.000160   -0.418360
H     0.014400   -2.155600    0.000200    0.000180   -0.000140   -0.233220
H     2.494700   -2.076400    0.000900   -0.000160    0.000120    0.510560
H     2.375600    2.243900   -0.000100   -0.000180    0.000140    0.650960
H     3.683800    0.116100    0.000300    0.000160   -0.000100   -0.691240
O    -2.340300    1.063900    0.000800   -0.000020    0.000040    0.002560
C    -2.383200   -1.319700   -0.001000    0.000100   -0.000080    0.019920
H    -2.097300   -1.898800    0.910500   -0.045060   -0.079260   -0.023020
H    -2.089900   -1.901800   -0.908200    0.044200    0.078420   -0.022940
H    -3.492000   -1.179900   -0.005900    0.000380    0.000740   -0.035440
17
29  Energy: -1454.38826  Freq: 993.50376
C    -1.693100    0.007800    0.000000   -0.000040    0.000020    0.005840
C    -0.214100    0.007800    0.000000    0.000000    0.000000    0.006500
C     2.583900    0.087200    0.000000   -0.000020   -0.000020    0.042960
C     0.461500    1.237300   -0.000500    0.000080   -0.000020   -0.156480
C     0.525700   -1.180900    0.000100   -0.000060    0.000020    0.142920
C     1.918800   -1.139300    0.000500    0.000040   -0.000040   -0.161300
C     1.853900    1.275600   -0.000100   -0.000040    0.000040    0.119160
H    -0.126200    2.170300   -0.000900   -0.000120    0.000240    0.720820
H     0.014400   -2.155600    0.000200    0.000380   -0.000260   -0.610340
H     2.494700   -2.076400    0.000900   -0.000160    0.000220    0.679900
H     2.375600    2.243900   -0.000100    0.000180   -0.000100   -0.517320
H     3.683800    0.116100    0.000300    0.000000   -0.000020   -0.190180
O    -2.340300    1.063900    0.000800   -0.000020    0.000060   -0.001440
C    -2.383200   -1.319700   -0.001000    0.000080   -0.000080   -0.005920
H    -2.097300   -1.898800    0.910500    0.014680    0.028100    0.009080
H    -2.089900   -1.901800   -0.908200   -0.015060   -0.028440    0.009080
H    -3.492000   -1.179900   -0.005900    0.000060    0.000060   -0.002700
17
30  Energy: -1454.38826  Freq: 962.09925
C    -1.693100    0.007800    0.000000   -0.000040   -0.000060    0.006500
C    -0.214100    0.007800    0.000000    0.000040   -0.000020    0.103420
C     2.583900    0.087200    0.000000    0.000020    0.000000    0.145540
C     0.461500    1.237300   -0.000500    0.000060   -0.000040   -0.132920
C     0.525700   -1.180900    0.000100    0.000000    0.000020   -0.161720
C     1.918800   -1.139300    0.000500    0.000060    0.000020    0.031880
C     1.853900    1.275600   -0.000100   -0.000020    0.000060   -0.019340
H    -0.126200    2.170300   -0.000900   -0.000180    0.000160    0.652980
H     0.014400   -2.155600    0.000200   -0.000540    0.000360    0.741520
H     2.494700   -2.076400    0.000900   -0.000080   -0.000140   -0.135340
H     2.375600    2.243900   -0.000100   -0.000040    0.000080    0.108860
H     3.683800    0.116100    0.000300    0.000180   -0.000080   -0.789020
O    -2.340300    1.063900    0.000800    0.000020   -0.000040   -0.001320
C    -2.383200   -1.319700   -0.001000   -0.000160    0.000060   -0.033520
H    -2.097300   -1.898800    0.910500    0.083700    0.142760    0.042720
H    -2.089900   -1.901800   -0.908200   -0.082460   -0.141620    0.042620
H    -3.492000   -1.179900   -0.005900   -0.000680   -0.001040    0.073780
17
31  Energy: -1454.38826  Freq: 891.70472
C    -1.693100    0.007800    0.000000   -0.000040    0.000020    0.002660
C    -0.214100    0.007800    0.000000    0.000000    0.000000   -0.004960
C     2.583900    0.087200    0.000000   -0.000060   -0.000020   -0.010620
C     0.461500    1.237300   -0.000500    0.000060   -0.000020   -0.094100
C     0.525700   -1.180900    0.000100   -0.000040   -0.000020    0.113160
C     1.918800   -1.139300    0.000500   -0.000040    0.000020    0.108640
C     1.853900    1.275600   -0.000100    0.000080    0.000040   -0.117880
H    -0.126200    2.170300   -0.000900   -0.000140    0.000200    0.664440
H     0.014400   -2.155600    0.000200    0.000420   -0.000300   -0.727480
H     2.494700   -2.076400    0.000900    0.000180   -0.000220   -0.722620
H     2.375600    2.243900   -0.000100   -0.000020    0.000160    0.784040
H     3.683800    0.116100    0.000300   -0.000060   -0.000120    0.066480
O    -2.340300    1.063900    0.000800   -0.000020    0.000060   -0.001180
C    -2.383200   -1.319700   -0.001000    0.000040   -0.000080    0.000100
H    -2.097300   -1.898800    0.910500   -0.001660    0.003420    0.002480
H    -2.089900   -1.901800   -0.908200    0.001440   -0.003660    0.002480
H    -3.492000   -1.179900   -0.005900    0.000100   -0.000120   -0.015260
17
32  Energy: -1454.38826  Freq: 861.4192
C    -1.693100    0.007800    0.000000   -0.141880    0.024640   -0.000180
C    -0.214100    0.007800    0.000000    0.066300    0.000960    0.000220
C     2.583900    0.087200    0.000000   -0.200820   -0.005280   -0.000120
C     0.461500    1.237300   -0.000500    0.094060    0.074760   -0.000040
C     0.525700   -1.180900    0.000100    0.097220   -0.071820   -0.000100
C     1.918800   -1.139300    0.000500    0.116460   -0.190320   -0.000040
C     1.853900    1.275600   -0.000100    0.106140    0.197480   -0.000060
H    -0.126200    2.170300   -0.000900    0.018300    0.027600   -0.000200
H     0.014400   -2.155600    0.000200    0.016100   -0.030020    0.000340
H     2.494700   -2.076400    0.000900    0.318320   -0.058960    0.001120
H     2.375600    2.243900   -0.000100    0.314780    0.077960    0.000660
H     3.683800    0.116100    0.000300   -0.186600   -0.005400    0.000780
O    -2.340300    1.063900    0.000800   -0.044740    0.106540    0.000140
C    -2.383200   -1.319700   -0.001000   -0.120100   -0.121280   -0.000040
H    -2.097300   -1.898800    0.910500    0.086720   -0.048040   -0.011920
H    -2.089900   -1.901800   -0.908200    0.088240   -0.045500    0.012020
H    -3.492000   -1.179900   -0.005900   -0.152780   -0.526360   -0.000480
17
33  Energy: -1454.38826  Freq: 808.07486
C    -1.693100    0.007800    0.000000    0.000100   -0.000040   -0.051020
C    -0.214100    0.007800    0.000000   -0.000020    0.000020    0.156820
C     2.583900    0.087200    0.000000    0.000200   -0.000040   -0.093940
C     0.461500    1.237300   -0.000500   -0.000060   -0.000040   -0.050920
C     0.525700   -1.180900    0.000100   -0.000100    0.000080   -0.059600
C     1.918800   -1.139300    0.000500   -0.000040    0.000160   -0.065740
C     1.853900    1.275600   -0.000100   -0.000100   -0.000160   -0.062020
H    -0.126200    2.170300   -0.000900   -0.000080    0.000040    0.197360
H     0.014400   -2.155600    0.000200   -0.000220    0.000160    0.242840
H     2.494700   -2.076400    0.000900   -0.000400    0.000300    0.741080
H     2.375600    2.243900   -0.000100   -0.000360    0.000020    0.705400
H     3.683800    0.116100    0.000300    0.000060    0.000180    0.732040
O    -2.340300    1.063900    0.000800    0.000080   -0.000120    0.012140
C    -2.383200   -1.319700   -0.001000   -0.000020    0.000100   -0.025580
H    -2.097300   -1.898800    0.910500    0.094360    0.157540    0.055460
H    -2.089900   -1.901800   -0.908200   -0.093740   -0.156640    0.055300
H    -3.492000   -1.179900   -0.005900   -0.000500   -0.000460    0.080780
17
34  Energy: -1454.38826  Freq: 677.84888
C    -1.693100    0.007800    0.000000   -0.000180   -0.000040   -0.168260
C    -0.214100    0.007800    0.000000   -0.000180    0.000140    0.247060
C     2.583900    0.087200    0.000000    0.000100   -0.000060   -0.036160
C     0.461500    1.237300   -0.000500   -0.000020   -0.000040   -0.055020
C     0.525700   -1.180900    0.000100    0.000000    0.000280   -0.045360
C     1.918800   -1.139300    0.000500   -0.000020    0.000080    0.071900
C     1.853900    1.275600   -0.000100   -0.000040   -0.000140    0.072600
H    -0.126200    2.170300   -0.000900    0.000260   -0.000120   -0.636060
H     0.014400   -2.155600    0.000200    0.000280    0.000100   -0.648080
H     2.494700   -2.076400    0.000900   -0.000220   -0.000100   -0.091400
H     2.375600    2.243900   -0.000100   -0.000020   -0.000140   -0.078320
H     3.683800    0.116100    0.000300    0.000160   -0.000120   -0.431600
O    -2.340300    1.063900    0.000800    0.000260    0.000080    0.049000
C    -2.383200   -1.319700   -0.001000   -0.000060   -0.000220   -0.025740
H    -2.097300   -1.898800    0.910500    0.163040    0.284420    0.119400
H    -2.089900   -1.901800   -0.908200   -0.161880   -0.283460    0.119140
H    -3.492000   -1.179900   -0.005900   -0.000920   -0.001900    0.141920
17
35  Energy: -1454.38826  Freq: 657.29374
C    -1.693100    0.007800    0.000000    0.022960    0.010480    0.000040
C    -0.214100    0.007800    0.000000    0.015240   -0.104420    0.000200
C     2.583900    0.087200    0.000000   -0.017520    0.114620   -0.000080
C     0.461500    1.237300   -0.000500    0.193520   -0.181920    0.000000
C     0.525700   -1.180900    0.000100   -0.182200   -0.208700   -0.000120
C     1.918800   -1.139300    0.000500   -0.207920    0.186140   -0.000020
C     1.853900    1.275600   -0.000100    0.194560    0.214040    0.000080
H    -0.126200    2.170300   -0.000900    0.087380   -0.236520   -0.000640
H     0.014400   -2.155600    0.000200   -0.071240   -0.254560   -0.000300
H     2.494700   -2.076400    0.000900   -0.080160    0.251500    0.000240
H     2.375600    2.243900   -0.000100    0.080120    0.262460   -0.000020
H     3.683800    0.116100    0.000300   -0.008960   -0.188920   -0.000280
O    -2.340300    1.063900    0.000800   -0.024480   -0.024020    0.000000
C    -2.383200   -1.319700   -0.001000    0.012680    0.011180    0.000000
H    -2.097300   -1.898800    0.910500   -0.003360    0.008380    0.002140
H    -2.089900   -1.901800   -0.908200   -0.003360    0.007920   -0.001960
H    -3.492000   -1.179900   -0.005900    0.015260    0.037280   -0.000120
17
36  Energy: -1454.38826  Freq: 623.21186
C    -1.693100    0.007800    0.000000   -0.210060   -0.075580    0.000120
C    -0.214100    0.007800    0.000000   -0.159940    0.026740   -0.000340
C     2.583900    0.087200    0.000000    0.173020    0.005460    0.000140
C     0.461500    1.237300   -0.000500    0.040420   -0.069180    0.000180
C     0.525700   -1.180900    0.000100   -0.038820    0.136160    0.000080
C     1.918800   -1.139300    0.000500   -0.028400    0.124860   -0.000200
C     1.853900    1.275600   -0.000100    0.065380   -0.065420   -0.000120
H    -0.126200    2.170300   -0.000900    0.163540    0.010420    0.000800
H     0.014400   -2.155600    0.000200    0.055360    0.083420    0.000980
H     2.494700   -2.076400    0.000900   -0.158160    0.040600   -0.000180
H     2.375600    2.243900   -0.000100   -0.016160   -0.018840   -0.000240
H     3.683800    0.116100    0.000300    0.167560   -0.053940    0.000800
O    -2.340300    1.063900    0.000800    0.148780    0.142100    0.000080
C    -2.383200   -1.319700   -0.001000   -0.068560   -0.207560   -0.000040
H    -2.097300   -1.898800    0.910500    0.113120   -0.146220   -0.010580
H    -2.089900   -1.901800   -0.908200    0.115060   -0.143220    0.010320
H    -3.492000   -1.179900   -0.005900   -0.097300   -0.544040   -0.000960
17
37  Energy: -1454.38826  Freq: 581.9527
C    -1.693100    0.007800    0.000000    0.000020    0.000160   -0.238620
C    -0.214100    0.007800    0.000000    0.000020   -0.000120   -0.000920
C     2.583900    0.087200    0.000000    0.000040    0.000100    0.125640
C     0.461500    1.237300   -0.000500    0.000000   -0.000080    0.105980
C     0.525700   -1.180900    0.000100    0.000000   -0.000120    0.113680
C     1.918800   -1.139300    0.000500    0.000080   -0.000020   -0.120180
C     1.853900    1.275600   -0.000100    0.000020    0.000060   -0.116940
H    -0.126200    2.170300   -0.000900   -0.000120   -0.000080    0.249380
H     0.014400   -2.155600    0.000200   -0.000120   -0.000040    0.265140
H     2.494700   -2.076400    0.000900    0.000220   -0.000080   -0.424200
H     2.375600    2.243900   -0.000100    0.000000    0.000060   -0.411220
H     3.683800    0.116100    0.000300   -0.000020    0.000160    0.384960
O    -2.340300    1.063900    0.000800   -0.000060   -0.000080    0.072080
C    -2.383200   -1.319700   -0.001000   -0.000080    0.000120   -0.008240
H    -2.097300   -1.898800    0.910500    0.183800    0.286540    0.130000
H    -2.089900   -1.901800   -0.908200   -0.182760   -0.284920    0.129520
H    -3.492000   -1.179900   -0.005900   -0.001080   -0.001260    0.195960
17
38  Energy: -1454.38826  Freq: 498.55502
C    -1.693100    0.007800    0.000000    0.115980   -0.166980    0.000180
C    -0.214100    0.007800    0.000000    0.068160    0.131000    0.000300
C     2.583900    0.087200    0.000000   -0.133260   -0.027720    0.000260
C     0.461500    1.237300   -0.000500    0.014060    0.182740    0.000000
C     0.525700   -1.180900    0.000100   -0.110960    0.062740    0.000140
C     1.918800   -1.139300    0.000500   -0.135980   -0.021960   -0.000240
C     1.853900    1.275600   -0.000100    0.016220    0.074820   -0.000200
H    -0.126200    2.170300   -0.000900    0.017080    0.179060   -0.000100
H     0.014400   -2.155600    0.000200   -0.241320    0.131920    0.000180
H     2.494700   -2.076400    0.000900   -0.166120   -0.037900   -0.000820
H     2.375600    2.243900   -0.000100    0.149460    0.001200   -0.000660
H     3.683800    0.116100    0.000300   -0.127940   -0.113780    0.000720
O    -2.340300    1.063900    0.000800    0.232160   -0.104900   -0.000180
C    -2.383200   -1.319700   -0.001000   -0.071700   -0.094780   -0.000060
H    -2.097300   -1.898800    0.910500   -0.219900   -0.160640    0.000540
H    -2.089900   -1.901800   -0.908200   -0.220800   -0.161240   -0.001520
H    -3.492000   -1.179900   -0.005900   -0.045920    0.159780    0.000220
17
39  Energy: -1454.38826  Freq: 414.05852
C    -1.693100    0.007800    0.000000    0.000100   -0.000100   -0.186580
C    -0.214100    0.007800    0.000000    0.000060    0.000040   -0.225740
C     2.583900    0.087200    0.000000   -0.000140    0.000020   -0.178860
C     0.461500    1.237300   -0.000500   -0.000040    0.000140    0.053600
C     0.525700   -1.180900    0.000100   -0.000080   -0.000020    0.070000
C     1.918800   -1.139300    0.000500   -0.000160    0.000040    0.116400
C     1.853900    1.275600   -0.000100   -0.000020    0.000080    0.127500
H    -0.126200    2.170300   -0.000900   -0.000040    0.000220    0.222820
H     0.014400   -2.155600    0.000200   -0.000320    0.000120    0.265600
H     2.494700   -2.076400    0.000900   -0.000100    0.000200    0.349240
H     2.375600    2.243900   -0.000100    0.000000    0.000100    0.379680
H     3.683800    0.116100    0.000300   -0.000080   -0.000140   -0.500660
O    -2.340300    1.063900    0.000800    0.000400   -0.000100    0.080380
C    -2.383200   -1.319700   -0.001000   -0.000140   -0.000100    0.025960
H    -2.097300   -1.898800    0.910500    0.125280    0.164700    0.097240
H    -2.089900   -1.901800   -0.908200   -0.125100   -0.164200    0.096740
H    -3.492000   -1.179900   -0.005900   -0.000820   -0.000720    0.169520
17
40  Energy: -1454.38826  Freq: 388.64364
C    -1.693100    0.007800    0.000000   -0.026000   -0.064060    0.000060
C    -0.214100    0.007800    0.000000    0.009180    0.068260    0.000120
C     2.583900    0.087200    0.000000    0.153160   -0.006120   -0.000100
C     0.461500    1.237300   -0.000500    0.121320    0.022680   -0.001040
C     0.525700   -1.180900    0.000100    0.063180    0.095540    0.001280
C     1.918800   -1.139300    0.000500    0.072480    0.039040   -0.000880
C     1.853900    1.275600   -0.000100    0.140760   -0.013220    0.000980
H    -0.126200    2.170300   -0.000900    0.190300    0.064840   -0.003020
H     0.014400   -2.155600    0.000200    0.033840    0.107420    0.002800
H     2.494700   -2.076400    0.000900    0.012140    0.000800   -0.002620
H     2.375600    2.243900   -0.000100    0.144580   -0.013680    0.002700
H     3.683800    0.116100    0.000300    0.152340   -0.040100   -0.000340
O    -2.340300    1.063900    0.000800   -0.172220   -0.148480   -0.000140
C    -2.383200   -1.319700   -0.001000   -0.259720    0.026240   -0.000140
H    -2.097300   -1.898800    0.910500   -0.416580   -0.043900   -0.002240
H    -2.089900   -1.901800   -0.908200   -0.421080   -0.042600   -0.001300
H    -3.492000   -1.179900   -0.005900   -0.231420    0.317900    0.002860
17
41  Energy: -1454.38826  Freq: 370.44642
C    -1.693100    0.007800    0.000000    0.000120    0.000320    0.012940
C    -0.214100    0.007800    0.000000   -0.000040   -0.000440    0.006980
C     2.583900    0.087200    0.000000   -0.000740    0.000140    0.006640
C     0.461500    1.237300   -0.000500   -0.000620   -0.000280   -0.207560
C     0.525700   -1.180900    0.000100   -0.000280   -0.000520    0.197340
C     1.918800   -1.139300    0.000500   -0.000220   -0.000220   -0.202400
C     1.853900    1.275600   -0.000100   -0.000820    0.000120    0.196360
H    -0.126200    2.170300   -0.000900   -0.000940   -0.000640   -0.563020
H     0.014400   -2.155600    0.000200   -0.000320   -0.000460    0.551380
H     2.494700   -2.076400    0.000900    0.000240   -0.000100   -0.545280
H     2.375600    2.243900   -0.000100   -0.001000    0.000220    0.536420
H     3.683800    0.116100    0.000300   -0.000740    0.000420    0.019040
O    -2.340300    1.063900    0.000800    0.000940    0.000800   -0.002480
C    -2.383200   -1.319700   -0.001000    0.001160   -0.000060   -0.003880
H    -2.097300   -1.898800    0.910500    0.019640   -0.033860   -0.031500
H    -2.089900   -1.901800   -0.908200   -0.015440    0.034320   -0.031720
H    -3.492000   -1.179900   -0.005900    0.000900   -0.001320    0.027660
17
42  Energy: -1454.38826  Freq: 227.28486
C    -1.693100    0.007800    0.000000   -0.012200    0.051760   -0.000260
C    -0.214100    0.007800    0.000000   -0.012820    0.154760   -0.000900
C     2.583900    0.087200    0.000000    0.002320   -0.103180    0.000460
C     0.461500    1.237300   -0.000500    0.085980    0.093780   -0.000480
C     0.525700   -1.180900    0.000100   -0.097640    0.094080   -0.000860
C     1.918800   -1.139300    0.000500   -0.102240   -0.045340   -0.000580
C     1.853900    1.275600   -0.000100    0.099200   -0.044240    0.000560
H    -0.126200    2.170300   -0.000900    0.174000    0.146120   -0.000680
H     0.014400   -2.155600    0.000200   -0.149160    0.120660   -0.000320
H     2.494700   -2.076400    0.000900   -0.192980   -0.100940   -0.000880
H     2.375600    2.243900   -0.000100    0.189580   -0.092460    0.001480
H     3.683800    0.116100    0.000300    0.004740   -0.198480    0.001240
O    -2.340300    1.063900    0.000800   -0.190940   -0.063760    0.000660
C    -2.383200   -1.319700   -0.001000    0.219660   -0.078360    0.000760
H    -2.097300   -1.898800    0.910500    0.310840   -0.018080    0.011100
H    -2.089900   -1.901800   -0.908200    0.327300   -0.028720    0.003140
H    -3.492000   -1.179900   -0.005900    0.194960   -0.284760   -0.010160
17
43  Energy: -1454.38826  Freq: 171.23846
C    -1.693100    0.007800    0.000000    0.000140   -0.000740   -0.015320
C    -0.214100    0.007800    0.000000    0.000200   -0.001540   -0.089380
C     2.583900    0.087200    0.000000    0.000220    0.001120    0.069380
C     0.461500    1.237300   -0.000500   -0.000700   -0.000900   -0.060500
C     0.525700   -1.180900    0.000100    0.001220   -0.000800   -0.095320
C     1.918800   -1.139300    0.000500    0.001260    0.000580   -0.022760
C     1.853900    1.275600   -0.000100   -0.000840    0.000500    0.035560
H    -0.126200    2.170300   -0.000900   -0.001520   -0.001420   -0.086260
H     0.014400   -2.155600    0.000200    0.002180   -0.001300   -0.117420
H     2.494700   -2.076400    0.000900    0.002080    0.001060   -0.022460
H     2.375600    2.243900   -0.000100   -0.001780    0.001000    0.091320
H     3.683800    0.116100    0.000300    0.000180    0.002120    0.164720
O    -2.340300    1.063900    0.000800    0.001840    0.000340    0.067100
C    -2.383200   -1.319700   -0.001000   -0.002960    0.000880    0.059800
H    -2.097300   -1.898800    0.910500   -0.591480    0.422860    0.516040
H    -2.089900   -1.901800   -0.908200    0.577920   -0.421400    0.522160
H    -3.492000   -1.179900   -0.005900    0.000620    0.002720   -0.720560
17
44  Energy: -1454.38826  Freq: 145.47244
C    -1.693100    0.007800    0.000000    0.000000   -0.000140    0.019700
C    -0.214100    0.007800    0.000000    0.000020   -0.000240    0.181900
C     2.583900    0.087200    0.000000    0.000080    0.000160   -0.192520
C     0.461500    1.237300   -0.000500   -0.000160   -0.000160    0.181720
C     0.525700   -1.180900    0.000100    0.000240   -0.000120    0.152820
C     1.918800   -1.139300    0.000500    0.000260    0.000080   -0.058540
C     1.853900    1.275600   -0.000100   -0.000080    0.000040   -0.016820
H    -0.126200    2.170300   -0.000900   -0.000300   -0.000180    0.286460
H     0.014400   -2.155600    0.000200    0.000420   -0.000200    0.262400
H     2.494700   -2.076400    0.000900    0.000460    0.000160   -0.134900
H     2.375600    2.243900   -0.000100   -0.000260    0.000140   -0.058240
H     3.683800    0.116100    0.000300    0.000120    0.000280   -0.420480
O    -2.340300    1.063900    0.000800    0.000160    0.000080   -0.125740
C    -2.383200   -1.319700   -0.001000   -0.000440    0.000160   -0.072180
H    -2.097300   -1.898800    0.910500   -0.333200    0.121520    0.109640
H    -2.089900   -1.901800   -0.908200    0.329660   -0.121140    0.112740
H    -3.492000   -1.179900   -0.005900    0.001440    0.000420   -0.498580
17
45  Energy: -1454.38826  Freq: 17.60689
C    -1.693100    0.007800    0.000000    0.000000    0.000020    0.022780
C    -0.214100    0.007800    0.000000    0.000000    0.000040    0.012640
C     2.583900    0.087200    0.000000   -0.000040   -0.000040   -0.018380
C     0.461500    1.237300   -0.000500    0.000000   -0.000020   -0.123280
C     0.525700   -1.180900    0.000100   -0.000040    0.000020    0.139540
C     1.918800   -1.139300    0.000500   -0.000040    0.000020    0.126260
C     1.853900    1.275600   -0.000100    0.000000   -0.000040   -0.143280
H    -0.126200    2.170300   -0.000900    0.000020   -0.000040   -0.209120
H     0.014400   -2.155600    0.000200   -0.000120    0.000080    0.256880
H     2.494700   -2.076400    0.000900   -0.000060    0.000060    0.230460
H     2.375600    2.243900   -0.000100    0.000040   -0.000060   -0.254400
H     3.683800    0.116100    0.000300   -0.000020   -0.000040   -0.032000
O    -2.340300    1.063900    0.000800   -0.000040   -0.000160    0.240340
C    -2.383200   -1.319700   -0.001000    0.000140    0.000160   -0.255000
H    -2.097300   -1.898800    0.910500   -0.170600   -0.094000   -0.260460
H    -2.089900   -1.901800   -0.908200    0.170020    0.093840   -0.259380
H    -3.492000   -1.179900   -0.005900    0.001020    0.000720   -0.442600
  </ModelData>
  </Model>
</Models>
##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
</PeakData id="1" title="asymm stretch of aromatic CH group (~3100 cm-1)" peakShape="broad" model="1.1" xMax="3121" xMin="3081"  yMax="1" yMin="0" />
</PeakData id="2" title="symm stretch of aromatic CH group (~3085 cm-1)" peakShape="broad" model="1.2" xMax="3101" xMin="3071"  yMax="1" yMin="0" />
</PeakData id="3" title="asymm stretch of CH group (~3060 cm-1)" peakShape="broad" model="1.3" xMax="3077" xMin="3047"  yMax="1" yMin="0" />
</PeakData id="4" title="symm stretch of CH group (~3040 cm-1)" peakShape="broad" model="1.4" xMax="3148" xMin="3028"  yMax="1" yMin="0" />
</PeakData id="5" title="asymm bend of CH3 group (~3100 cm-1)" peakShape="broad" model="1.5" xMax="3039" xMin="3019"    yMax="1" yMin="0" />
</PeakData id="6" title="asymm stretch of methyl group (~3100 cm-1)" peakShape="broad" model="1.6" xMax="3025" xMin="2985"  yMax="1" yMin="0" />
</PeakData id="7" title="symm stretch of methyl group (~3100 cm-1)" peakShape="broad" model="1.7" xMax="3000" xMin="2940"   yMax="1" yMin="0" />
</PeakData id="8" title="symm stretch of CH group (~3100 cm-1)" peakShape="broad" model="1.8" xMax="2950" xMin="2890"  yMax="1" yMin="0" />
</PeakData id="9" title="Carbonyl stretching band (~1685 cm-1)" peakShape="broad" model="1.9" xMax="1715" xMin="1655"  yMax="1" yMin="0" />
</PeakData id="10" title="C-C of aromatic group (~1600 cm-1)" peakShape="broad" model="1.12" xMax="1630" xMin="1570"  yMax="1" yMin="0" />
</PeakData id="11" title="symm stretch of CH3 group (~1450 cm-1)" peakShape="broad" model="1.14" xMax="1470" xMin="1430"  yMax="1" yMin="0" />
</PeakData id="12" title="C-H twist of methyl group (~1360 cm-1)" peakShape="broad" model="1.16" xMax="1390" xMin="1330"  yMax="1" yMin="0" />
</PeakData id="13" title="scissors of aromatic C-H groups (~1265 cm-1)" peakShape="broad" model="1.21" xMax="1285" xMin="1245"  yMax="1" yMin="0" />
</PeakData id="14" title="scissors of CH group (~1180 cm-1)" peakShape="broad" model="1.22" xMax="1220" xMin="1140"  yMax="1" yMin="0" />
</PeakData id="15" title="symm stretch of CH3 group (~1080 cm-1)" peakShape="broad" model="1.25" xMax="1108" xMin="1048"  yMax="1" yMin="0" />
</PeakData id="16" title="symm stretch of CH group (~1025 cm-1)" peakShape="broad" model="1.26" xMax="1045" xMin="1005"  yMax="1" yMin="0" />
</PeakData id="17" title="asymm bend of CH3 group (~1000 cm-1)" peakShape="broad" model="1.27" xMax="1021" xMin="981"  yMax="1" yMin="0" />
</PeakData id="18" title="aromatic ring perturbation mode (~955 cm-1)" peakShape="broad" model="1.28" xMax="976" xMin="936"  yMax="1" yMin="0" />
</PeakData id="19" title="aromatic ring perturbation mode (~760 cm-1)" peakShape="broad" model="1.31" xMax="780" xMin="740"  yMax="1" yMin="0" />
</PeakData id="20" title="aromatic ring perturbation mode (~690 cm-1)" peakShape="broad" model="1.33" xMax="710" xMin="670"  yMax="1" yMin="0" />
</PeakData id="21" title="concerted rocking mode of CH groups (~590 cm-1)" peakShape="broad" model="1.37" xMax="600" xMin="560"  yMax="1" yMin="0" />
</Peaks>
##DELTAX=   .9643013
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR=   .1221008    
##YFACTOR=   .2982387E-04
##FIRSTX=   499.5000    
##LASTX=   4000.878    
##MAXY=   .9772386    
##MINY=   .9185180E-04
##NPOINTS=   3632
##FIRSTY=   .6180727    
##XYDATA=(X++(Y..Y))
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##END=
##TITLE= acetophenone
##JCAMP-DX= 5.01 $$ JDXView vs 1
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK_ID=3
##ORIGIN= Dept of Chemistry, UWI, Mona, JAMAICA
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM= TECMAG APOLLO NTNMR
##$MODELS=
<Models>
 <ModelData id="acetophenone" type="MOL">
acetophenone
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.6931    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  1
   -0.2141    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  2
    2.5839    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  3
    0.4615    1.2373   -0.0005 C   0  0  0  0  0  0  0  0  0  4
    0.5257   -1.1809    0.0001 C   0  0  0  0  0  0  0  0  0  5
    1.9188   -1.1393    0.0005 C   0  0  0  0  0  0  0  0  0  6
    1.8539    1.2756   -0.0001 C   0  0  0  0  0  0  0  0  0  7
   -0.1262    2.1703   -0.0009 H   0  0  0  0  0  0  0  0  0  8
    0.0144   -2.1556    0.0002 H   0  0  0  0  0  0  0  0  0  9
    2.4947   -2.0764    0.0009 H   0  0  0  0  0  0  0  0  0 10
    2.3756    2.2439   -0.0001 H   0  0  0  0  0  0  0  0  0 11
    3.6838    0.1161    0.0003 H   0  0  0  0  0  0  0  0  0 12
   -2.3403    1.0639    0.0008 O   0  0  0  0  0  0  0  0  0 13
   -2.3832   -1.3197   -0.0010 C   0  0  0  0  0  0  0  0  0 14
   -2.0973   -1.8988    0.9105 H   0  0  0  0  0  0  0  0  0 15
   -2.0899   -1.9018   -0.9082 H   0  0  0  0  0  0  0  0  0 16
   -3.4920   -1.1799   -0.0059 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  2  5  4  0  0  0
  2  4  4  0  0  0
  3 12  1  0  0  0
  4  7  4  0  0  0
  5  6  4  0  0  0
  6 10  1  0  0  0
  6  3  4  0  0  0
  7  3  4  0  0  0
  7 11  1  0  0  0
  8  4  1  0  0  0
  9  5  1  0  0  0
 13  1  2  0  0  0
 14 16  1  0  0  0
 14  1  1  0  0  0
 14 15  1  0  0  0
 17 14  1  0  0  0
M  END
  </ModelData>
</Models>
##$PEAKS=
<Peaks type="HNMR" xUnits="ppm" yUnits="arbitrary units" >
</PeakData id="1" title="methyl group ~2.6" peakShape="singlet" model="acetophenone" atoms="15,16,17"  xMax="2.7" xMin="2.5"  yMax="10000" yMin="0" />
</PeakData id="2" title="meta H's ~7.4" peakShape="multiplet" model="acetophenone"  atoms="10,11"  xMax="7.5" xMin="7.3"  yMax="10000" yMin="0" />
</PeakData id="3" title="para H ~7.5" peakShape="multiplet" model="acetophenone" atoms="12"   xMax="7.6" xMin="7.4"  yMax="10000" yMin="0" />
</PeakData id="4" title="ortho H's ~7.9" peakShape="multiplet" model="acetophenone" atoms="8,9"   xMax="8.0" xMin="7.9"  yMax="10000" yMin="0" />
</Peaks>
##.OBSERVE FREQUENCY= 199.584124
##INSTRUMENTAL PARAMETERS= ^1H
##.OBSERVE NUCLEUS= ^1H
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1.8885498E-3
##YFACTOR= 2.37106182E-1
##FIRSTX= -54.07711881
##LASTX= 1834.47268573
##NPOINTS= 15472
##FIRSTY= -10.386102
##XYDATA= (X++(Y..Y))
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971366c0  $$checkpoint
##END=
##TITLE= acetophenone
##JCAMP-DX= 5.0 $$ JDXView
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK_ID=4
##ORIGIN= Dept of Chemistry, UWI, Mona, JAMAICA
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM= TECMAG APOLLO NTNMR
##$MODELS=
<Models>
 <ModelData id="acetophenone" type="MOL">
acetophenone
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.6931    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  1
   -0.2141    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  2
    2.5839    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  3
    0.4615    1.2373   -0.0005 C   0  0  0  0  0  0  0  0  0  4
    0.5257   -1.1809    0.0001 C   0  0  0  0  0  0  0  0  0  5
    1.9188   -1.1393    0.0005 C   0  0  0  0  0  0  0  0  0  6
    1.8539    1.2756   -0.0001 C   0  0  0  0  0  0  0  0  0  7
   -0.1262    2.1703   -0.0009 H   0  0  0  0  0  0  0  0  0  8
    0.0144   -2.1556    0.0002 H   0  0  0  0  0  0  0  0  0  9
    2.4947   -2.0764    0.0009 H   0  0  0  0  0  0  0  0  0 10
    2.3756    2.2439   -0.0001 H   0  0  0  0  0  0  0  0  0 11
    3.6838    0.1161    0.0003 H   0  0  0  0  0  0  0  0  0 12
   -2.3403    1.0639    0.0008 O   0  0  0  0  0  0  0  0  0 13
   -2.3832   -1.3197   -0.0010 C   0  0  0  0  0  0  0  0  0 14
   -2.0973   -1.8988    0.9105 H   0  0  0  0  0  0  0  0  0 15
   -2.0899   -1.9018   -0.9082 H   0  0  0  0  0  0  0  0  0 16
   -3.4920   -1.1799   -0.0059 H   0  0  0  0  0  0  0  0  0 17
  1  2  1  0  0  0
  2  5  4  0  0  0
  2  4  4  0  0  0
  3 12  1  0  0  0
  4  7  4  0  0  0
  5  6  4  0  0  0
  6 10  1  0  0  0
  6  3  4  0  0  0
  7  3  4  0  0  0
  7 11  1  0  0  0
  8  4  1  0  0  0
  9  5  1  0  0  0
 13  1  2  0  0  0
 14 16  1  0  0  0
 14  1  1  0  0  0
 14 15  1  0  0  0
 17 14  1  0  0  0
M  END
  </ModelData>
</Models>
##$PEAKS=
<Peaks type="13CNMR" xUnits="ppm" yUnits="arbitrary units" >
</PeakData id="1" title="methyl group ~27" peakShape="singlet" model="acetophenone" atoms="14" xMax="28" xMin="26"  yMax="10000" yMin="0" />
</PeakData id="2" title="C3,C5 aromatic ~128" peakShape="multiplet" model="acetophenone"  atoms="6,7" xMax="129" xMin="127"  yMax="10000" yMin="0" />
</PeakData id="3" title="C2,C6 aromatic ~129" peakShape="multiplet" model="acetophenone" atoms="4,5" xMax="130" xMin="128"  yMax="10000" yMin="0" />
</PeakData id="4" title="C4 aromatic ~133" peakShape="multiplet" model="acetophenone" atoms="3" xMax="134" xMin="132"  yMax="10000" yMin="0" />
</PeakData id="5" title="C1 aromatic ~137" peakShape="multiplet" model="acetophenone" atoms="2" xMax="134" xMin="132"  yMax="10000" yMin="0" />
</PeakData id="6" title="carbonyl ~200" peakShape="multiplet" model="acetophenone" atoms="1" xMax="134" xMin="132"  yMax="10000" yMin="0" />
</Peaks>
##INSTRUMENTAL PARAMETERS= ^13C
##.OBSERVE FREQUENCY= 50.190625
##.OBSERVE NUCLEUS= ^13C
##XUNITS= Hz
##YUNITS= ARBITRARY UNITS
##XFACTOR= 0.0124999953
##YFACTOR= 0.0289298234
##FIRSTX= -720.2354688000
##FIRSTY= 43.2195049400
##LASTX= 11779.7598000000
##NPOINTS= 32768
##MAXY= 28733.0254000000
##MINY= -196.7979861000
##DELTAX= 0.3814812241
##XYDATA= (X++(Y..Y))
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