ethanol-trans-optfreq                                                   
Freq      RB3LYP                                                      6-31G(d)            
Number of atoms                            I                9
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               26
Number of alpha electrons                  I               13
Number of beta electrons                   I               13
Number of basis functions                  I               57
Atomic numbers                             I   N=           9
           6           6           8           1           1           1
           1           1           1
Nuclear charges                            R   N=           9
  6.00000000E+00  6.00000000E+00  8.00000000E+00  1.00000000E+00  1.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00
Real atomic weights                        R   N=           9
  1.20000000E+01  1.20000000E+01  1.59949146E+01  1.00782504E+00  1.00782504E+00
  1.00782504E+00  1.00782504E+00  1.00782504E+00  1.00782504E+00
Current cartesian coordinates              R   N=          27
  2.21388317E+00 -7.61819439E-01 -7.31372559E-12 -1.33615907E-02  1.05120529E+00
  3.66638756E-11 -2.27006260E+00 -4.17767445E-01  5.95460470E-11 -3.69207651E+00
  7.36042847E-01 -6.18050381E-11  7.60327518E-02  2.28433942E+00  1.67721449E+00
  7.60327518E-02  2.28433942E+00 -1.67721449E+00  4.00320138E+00  2.80097996E-01
 -4.12820900E-12  2.15558010E+00 -1.97394998E+00  1.67592015E+00  2.15558010E+00
 -1.97394998E+00 -1.67592015E+00
Total Energy                               R     -1.550337994563130E+02
Cartesian Gradient                         R   N=          27
 -2.45921800E-06  1.87450472E-06 -4.72845415E-12  4.73127223E-07 -2.62900417E-06
  4.05324393E-12  8.11349000E-07  4.41806638E-07  1.20509199E-12 -7.53880660E-08
  6.27647058E-07 -1.45065214E-13  7.30921838E-07  6.75259562E-07 -5.34298294E-08
  7.30926860E-07  6.75256223E-07  5.34290732E-08  3.25882350E-07 -5.03061194E-07
  4.72118336E-13 -2.68800985E-07 -5.81203941E-07  2.90717433E-07 -2.68800222E-07
 -5.81204887E-07 -2.90717526E-07
Cartesian Force Constants                  R   N=         378
  5.35186542E-01  4.87746784E-02  5.50216570E-01  3.89463119E-12 -6.39131157E-13
  5.84055309E-01 -1.43532689E-01  7.34981431E-02  9.19347567E-13  4.76144234E-01
  5.92593103E-02 -1.44521201E-01 -2.13465647E-12 -2.04698194E-02  5.51686625E-01
 -2.63471826E-13 -2.47972494E-13 -8.54328889E-02 -1.73524464E-12  5.73715419E-12
  5.92063685E-01 -4.27334218E-02 -1.96627242E-02  2.65387460E-14 -1.83351446E-01
 -8.82088606E-02  2.12816777E-12  5.57849870E-01  1.80087844E-02  1.61592336E-02
  2.48291358E-13 -4.04955152E-02 -1.43781869E-01  2.15172657E-12 -1.18377775E-01
  3.92275886E-01  1.58338502E-12 -1.46557796E-12  4.11163289E-03 -4.68433974E-12
  1.34887785E-12 -6.65015300E-02  2.49302883E-11 -2.51290554E-11  4.66076108E-02
 -6.37820084E-03 -6.91914165E-03  3.26276872E-14 -2.92085069E-02  2.83340152E-02
 -2.80248328E-12 -3.03248459E-01  1.95000647E-01 -2.21082710E-11  3.35411509E-01
 -2.32795178E-03 -1.64558984E-03  1.42059403E-13 -2.86504130E-02  1.07070033E-02
 -2.37314406E-12  2.52063890E-01 -2.35311890E-01  2.39362005E-11 -2.18587375E-01
  2.25111533E-01 -6.79871917E-13  8.07271514E-13 -1.63275963E-04  2.32433001E-12
  4.88852206E-13 -1.65200736E-03 -2.62265039E-11  2.17270862E-11 -2.77148063E-03
  2.43284079E-11 -2.12287386E-11  3.02417592E-03  1.15909855E-03  1.62863363E-02
  2.33361630E-02 -5.13969507E-02  2.29242667E-03  1.41979189E-04 -1.41691189E-02
 -2.87305442E-02 -2.47517213E-02  1.89226040E-03 -7.01333311E-04 -5.38274265E-04
  6.18148553E-02  1.59110100E-03 -1.20440124E-02 -1.84090539E-02  8.63560177E-04
 -1.28196051E-01 -1.06321831E-01 -1.42229741E-02 -1.53904199E-02 -1.49221819E-02
  6.38842691E-04  1.75076409E-04  9.06950905E-04  7.32755173E-03  1.44047704E-01
 -8.24933095E-06  1.18045639E-03  9.30409759E-04  2.53640885E-04 -1.08874720E-01
 -2.18732855E-01 -6.01969900E-03 -6.56741470E-04  8.78169163E-03 -8.51903333E-04
 -3.30573986E-04  2.27062789E-04  4.37815263E-03  1.23534795E-01  2.29878508E-01
  1.15909855E-03  1.62863363E-02 -2.33361630E-02 -5.13969507E-02  2.29242667E-03
 -1.41979185E-04 -1.41691189E-02 -2.87305442E-02  2.47517213E-02  1.89226041E-03
 -7.01333310E-04  5.38274265E-04  3.26604304E-03  1.10031585E-03  1.27211369E-03
  6.18148553E-02  1.59110100E-03 -1.20440124E-02  1.84090539E-02  8.63560173E-04
 -1.28196051E-01  1.06321831E-01 -1.42229741E-02 -1.53904199E-02  1.49221819E-02
  6.38842691E-04  1.75076409E-04 -9.06950905E-04  1.10031585E-03  1.21892564E-02
 -1.49544273E-02  7.32755173E-03  1.44047704E-01  8.24933076E-06 -1.18045639E-03
  9.30409757E-04 -2.53640881E-04  1.08874720E-01 -2.18732855E-01  6.01969900E-03
  6.56741470E-04  8.78169163E-03  8.51903333E-04  3.30573985E-04  2.27062790E-04
 -1.27211369E-03  1.49544273E-02 -2.38268508E-02 -4.37815264E-03 -1.23534795E-01
  2.29878508E-01 -2.45707084E-01 -1.13739388E-01 -2.56993553E-13 -1.79274165E-02
 -1.85089736E-02 -4.07580227E-14 -5.03943587E-03  5.51069231E-03 -1.31832347E-13
 -1.43893445E-03 -8.46125423E-04 -1.62073177E-14  8.16023338E-04  2.87570507E-04
  7.15083867E-04  8.16023338E-04  2.87570507E-04 -7.15083867E-04  2.67496777E-01
 -1.16281583E-01 -1.18700038E-01 -1.00204776E-12  1.72883274E-02  1.37307292E-02
 -7.15498208E-14  4.65354248E-03 -2.95513961E-03 -9.35490875E-14  1.67996280E-03
  8.23853819E-04 -2.00032251E-13 -9.34052645E-04  6.10686073E-04 -2.74670552E-04
 -9.34052645E-04  6.10686073E-04  2.74670552E-04  1.26227470E-01  1.24864644E-01
 -3.27893057E-13 -7.79434045E-13 -4.89113418E-02  2.12757250E-13  8.02710654E-14
 -2.56009634E-03  6.59816892E-14  1.13156223E-13  6.67649839E-04  2.01594701E-14
 -6.55888993E-15  8.83039745E-04 -1.29707559E-04  1.40777455E-04 -5.27642486E-05
  1.29707559E-04 -1.40777455E-04 -5.27642486E-05  6.04970865E-13  7.28801556E-13
  4.73183187E-02 -4.95766718E-02 -7.26212029E-03  8.83901289E-03  3.34862548E-04
  1.75047374E-02 -2.40722948E-02  2.43056562E-03 -1.09287223E-03  6.34988037E-04
  5.39036071E-04 -1.24678607E-04  2.01427625E-04  9.44597100E-04 -1.14525631E-03
  2.77171017E-04 -4.32680821E-03  3.55928843E-03  1.63104269E-05  4.92023196E-04
 -1.58498073E-02  2.46595342E-02  4.98944672E-02 -5.30772017E-03 -1.38710475E-01
  1.23772496E-01 -1.44892162E-03 -1.57145927E-02  2.01731778E-02 -1.01106195E-03
  2.19730929E-03 -1.43057804E-03 -3.92896404E-04 -1.75316547E-05 -1.35649096E-04
 -9.32163922E-04  5.42835102E-04 -1.90041352E-04  4.29146354E-03 -1.93507510E-03
 -5.65922571E-04  3.90591595E-04 -9.49271049E-03  1.25694574E-02  3.44404809E-03
  1.50005396E-01  7.65174980E-03  1.25126162E-01 -2.27760127E-01  9.95623714E-05
 -6.56166511E-04  7.74274140E-04 -5.83674330E-04 -4.23287986E-04  1.61366929E-04
 -5.28423562E-05 -2.87273726E-04  1.12711357E-04 -6.65318575E-04  1.45767840E-06
  1.12574070E-03  4.99159428E-04 -1.14658584E-04  1.66905732E-03  5.89300118E-04
 -1.81833260E-03  1.35397921E-03 -9.04704293E-03 -1.38010421E-01  2.43215466E-01
 -4.95766718E-02 -7.26212029E-03 -8.83901290E-03  3.34862549E-04  1.75047374E-02
  2.40722948E-02  2.43056562E-03 -1.09287222E-03 -6.34988036E-04  5.39036071E-04
 -1.24678607E-04 -2.01427626E-04 -4.32680821E-03  3.55928843E-03 -1.63104270E-05
  9.44597100E-04 -1.14525631E-03 -2.77171016E-04  4.92023196E-04 -1.58498073E-02
 -2.46595342E-02 -7.32071765E-04  9.66660845E-04  1.50910647E-03  4.98944672E-02
 -5.30772017E-03 -1.38710475E-01 -1.23772496E-01 -1.44892162E-03 -1.57145927E-02
 -2.01731778E-02 -1.01106195E-03  2.19730929E-03  1.43057804E-03 -3.92896404E-04
 -1.75316548E-05  1.35649097E-04  4.29146354E-03 -1.93507510E-03  5.65922571E-04
 -9.32163923E-04  5.42835102E-04  1.90041352E-04  3.90591595E-04 -9.49271048E-03
 -1.25694574E-02  9.66660846E-04  1.31248438E-02  1.61825200E-02  3.44404809E-03
  1.50005396E-01 -7.65174980E-03 -1.25126162E-01 -2.27760127E-01 -9.95623723E-05
  6.56166510E-04  7.74274139E-04  5.83674331E-04  4.23287987E-04  1.61366929E-04
  5.28423559E-05  2.87273725E-04  1.12711357E-04 -4.99159428E-04  1.14658584E-04
  1.66905732E-03  6.65318575E-04 -1.45767846E-06  1.12574070E-03 -5.89300119E-04
  1.81833260E-03  1.35397921E-03 -1.50910647E-03 -1.61825200E-02 -2.06524680E-02
  9.04704293E-03  1.38010421E-01  2.43215466E-01
