Ethanol unconstrained torsional saddle search                           
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
  2.27895207E+00 -7.61086932E-01  0.00000000E+00 -8.97372355E-03  9.88437955E-01
  0.00000000E+00 -2.36017433E+00 -3.31664774E-01  0.00000000E+00 -2.00589651E+00
 -2.12548546E+00  0.00000000E+00  4.89602906E-02  2.22181866E+00  1.67091632E+00
  4.89602906E-02  2.22181866E+00 -1.67091632E+00  4.04363143E+00  3.22183716E-01
  0.00000000E+00  2.28042029E+00 -1.97431886E+00  1.68174753E+00  2.28042029E+00
 -1.97431886E+00 -1.68174753E+00
Total Energy                               R     -1.550316048327266E+02
Cartesian Gradient                         R   N=          27
  1.92220151E-06 -4.82413381E-06 -1.21355210E-13 -2.30699054E-06  3.11056073E-06
  2.93233292E-13  1.41886451E-06  1.41256001E-06 -9.03746923E-14 -6.90017434E-07
 -4.29999310E-07 -2.61704720E-15 -4.82252057E-07  4.80470175E-08  2.67512039E-08
 -4.82252082E-07  4.80470348E-08 -2.67512235E-08 -5.97243864E-07  8.05671809E-07
 -2.00169742E-14  6.08844992E-07 -8.53767359E-08 -6.03112107E-07  6.08844965E-07
 -8.53767401E-08  6.03112107E-07
Cartesian Force Constants                  R   N=         378
  5.25438333E-01  5.05566019E-02  5.45522872E-01  4.06380437E-15 -9.11212445E-14
  5.74156082E-01 -1.45379314E-01  6.71384716E-02  8.47444930E-14  4.51176441E-01
  5.25698117E-02 -1.40639517E-01  7.56009380E-14 -6.58418617E-03  5.76736550E-01
  3.40619419E-15 -9.32297271E-16 -8.58837127E-02 -1.73390187E-13 -8.08948857E-14
  6.01495213E-01 -4.26581968E-02 -2.62966081E-02 -8.18318887E-14 -1.88425215E-01
 -2.82807431E-02  1.07637632E-13  3.18150209E-01  1.17032897E-02  9.18032780E-03
  1.27187755E-14 -8.91027125E-02 -1.33172362E-01  2.10872225E-13  4.52207414E-03
  6.32540995E-01 -2.68350508E-15  9.46605640E-15  5.52868255E-05  4.57259610E-15
  6.66119233E-14 -5.98686622E-02 -1.50976955E-14 -6.20284612E-14  2.39452772E-02
  1.16805970E-03 -1.55739879E-03  5.24856422E-14 -1.53489111E-03 -4.55206135E-02
 -1.54254454E-14 -6.38679001E-02  1.29977914E-01 -2.52002348E-15  7.16615722E-02
  3.28327636E-03  5.41095500E-03 -6.66211938E-14  7.80598140E-03 -2.16036681E-02
 -4.01954566E-14  7.08783685E-02 -4.79674279E-01  3.59403522E-14 -7.94147950E-02
  4.96009336E-01 -3.25157641E-15  5.48099089E-14  4.59857887E-03 -5.72664411E-14
 -1.12802941E-13 -7.41331667E-03  3.78002327E-14  6.30159101E-14  1.06293040E-02
  1.73969884E-14 -3.05757010E-14 -3.02427483E-03  5.54133063E-04  1.67863245E-02
  2.36701655E-02 -4.78232838E-02  5.63560727E-03  3.26151814E-03 -1.19796425E-02
 -3.00312480E-02 -2.01005998E-02 -3.58882774E-03 -1.11082750E-03 -4.32796313E-03
  6.19460921E-02  2.29552451E-03 -1.14597083E-02 -1.77996769E-02  3.78110562E-03
 -1.32447931E-01 -1.10813478E-01 -1.25861721E-02 -1.56846339E-02 -1.14010860E-02
 -2.24983629E-03 -6.10295569E-04 -2.94875509E-03  5.81972915E-03  1.48425228E-01
 -7.42904087E-05  1.76637025E-03  1.44845109E-03  2.27661278E-03 -1.14800239E-01
 -2.24018711E-01 -6.06513557E-03 -1.40322610E-03  1.07783350E-02  1.72714636E-04
  1.85016519E-03 -1.00551134E-03  7.43480417E-04  1.27526318E-01  2.34132183E-01
  5.54133063E-04  1.67863245E-02 -2.36701655E-02 -4.78232838E-02  5.63560727E-03
 -3.26151814E-03 -1.19796425E-02 -3.00312480E-02  2.01005998E-02 -3.58882774E-03
 -1.11082750E-03  4.32796313E-03  3.25708913E-03  4.13436974E-04  2.07808606E-03
  6.19460921E-02  2.29552451E-03 -1.14597083E-02  1.77996769E-02  3.78110562E-03
 -1.32447931E-01  1.10813478E-01 -1.25861721E-02 -1.56846339E-02  1.14010860E-02
 -2.24983629E-03 -6.10295569E-04  2.94875509E-03  4.13436974E-04  1.24334320E-02
 -1.52057070E-02  5.81972915E-03  1.48425228E-01  7.42904087E-05 -1.76637025E-03
  1.44845109E-03 -2.27661278E-03  1.14800239E-01 -2.24018711E-01  6.06513557E-03
  1.40322610E-03  1.07783350E-02 -1.72714636E-04 -1.85016519E-03 -1.00551134E-03
 -2.07808606E-03  1.52057070E-02 -2.41558800E-02 -7.43480417E-04 -1.27526318E-01
  2.34132183E-01 -2.40166000E-01 -1.17979735E-01  1.69693719E-14 -1.88615464E-02
 -1.95224433E-02  1.79893850E-14 -6.26872087E-03  3.26133377E-03 -9.50378428E-15
  5.80365316E-04  2.05338880E-03 -7.15976695E-15  9.58088920E-04  3.52090274E-04
  7.42958563E-04  9.58088920E-04  3.52090274E-04 -7.42958563E-04  2.60627072E-01
 -1.19884962E-01 -1.24297270E-01  3.02485630E-14  1.60378744E-02  1.44914336E-02
  2.21103974E-14  6.32573620E-03 -1.17930413E-03 -7.01400217E-15  4.70015295E-04
 -6.68427951E-04 -2.39908280E-15 -9.31824546E-04  5.18011439E-04 -3.13332846E-04
 -9.31824546E-04  5.18011439E-04  3.13332846E-04  1.30197409E-01  1.30747850E-01
 -1.89841372E-14 -6.50452808E-15 -4.76171098E-02  1.63267509E-14 -6.29940812E-14
 -2.09894946E-03  2.68248581E-14 -1.07760207E-14  2.26242217E-03 -2.63927463E-14
  6.42931793E-15 -9.98124331E-04 -8.87876475E-05  1.05535806E-04 -5.98353568E-05
  8.87876475E-05 -1.05535806E-04 -5.98353568E-05  3.09599076E-14  2.19627109E-14
  4.69159530E-02 -4.97555739E-02 -2.71699011E-03  1.85453700E-03 -6.64453549E-04
  1.80334799E-02 -2.44197019E-02  3.51455433E-03 -1.49701437E-04  1.02563456E-03
 -4.14775279E-04 -1.19228252E-03 -6.54038686E-04  1.04022147E-03 -1.30853199E-03
  2.79914778E-04 -4.36387073E-03  3.48265387E-03  1.54341257E-04  1.08632591E-03
 -1.56412118E-02  2.43610154E-02  5.06238960E-02 -1.40953341E-03 -1.36128976E-01
  1.20067340E-01 -1.42881993E-03 -1.54582872E-02  1.96537896E-02 -9.88241682E-04
  1.83694541E-03 -1.73172843E-03  2.72275344E-04  8.73337864E-04  2.00649773E-04
 -9.11241727E-04  5.21577689E-04 -1.98414290E-04  4.33004391E-03 -1.69567987E-03
 -7.78065882E-04  6.42933466E-04 -1.00651523E-02  1.39010638E-02 -1.01429012E-03
  1.46995343E-01  2.03030757E-03  1.21360192E-01 -2.24103013E-01  5.86106597E-04
 -2.58437912E-04  9.03424521E-04 -8.78433820E-04 -1.33529426E-03  7.09850997E-04
 -1.04713939E-03  3.96440372E-04 -8.90572201E-04 -6.69505912E-04  1.00852009E-05
  1.14332913E-03  4.10221526E-04 -1.15350052E-04  1.73763877E-03  5.00403040E-04
 -1.22655208E-03  8.27739561E-04 -1.76683102E-03 -1.34972859E-01  2.40299242E-01
 -4.97555739E-02 -2.71699011E-03 -1.85453700E-03 -6.64453549E-04  1.80334799E-02
  2.44197019E-02  3.51455433E-03 -1.49701437E-04 -1.02563456E-03 -4.14775279E-04
 -1.19228252E-03  6.54038686E-04 -4.36387073E-03  3.48265387E-03 -1.54341258E-04
  1.04022147E-03 -1.30853199E-03 -2.79914778E-04  1.08632591E-03 -1.56412118E-02
 -2.43610154E-02 -1.06632423E-03  5.06874159E-04  8.34871411E-04  5.06238960E-02
 -1.40953341E-03 -1.36128976E-01 -1.20067340E-01 -1.42881993E-03 -1.54582872E-02
 -1.96537896E-02 -9.88241682E-04  1.83694541E-03  1.73172843E-03  2.72275344E-04
  8.73337864E-04 -2.00649773E-04  4.33004391E-03 -1.69567987E-03  7.78065882E-04
 -9.11241727E-04  5.21577689E-04  1.98414290E-04  6.42933466E-04 -1.00651523E-02
 -1.39010638E-02  5.06874159E-04  1.31208909E-02  1.61417757E-02 -1.01429012E-03
  1.46995343E-01 -2.03030757E-03 -1.21360192E-01 -2.24103013E-01 -5.86106597E-04
  2.58437912E-04  9.03424521E-04  8.78433820E-04  1.33529426E-03  7.09850997E-04
  1.04713939E-03 -3.96440372E-04 -8.90572201E-04 -4.10221526E-04  1.15350052E-04
  1.73763877E-03  6.69505912E-04 -1.00852010E-05  1.14332913E-03 -5.00403040E-04
  1.22655208E-03  8.27739561E-04 -8.34871411E-04 -1.61417757E-02 -2.06276391E-02
  1.76683102E-03  1.34972859E-01  2.40299242E-01
