Ethanol unconstrained torsional saddle search                           
FOpt      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
  2.36264255E+00 -6.72294799E-01  4.53737489E-02  6.85371481E-02  1.06904196E+00
 -8.23935215E-02 -2.26555933E+00 -2.62219913E-01  5.65184910E-02 -2.14101160E+00
 -1.70582068E+00 -1.07267818E+00  5.86219963E-02  2.37361669E+00  1.52408700E+00
  1.59578511E-01  2.22781420E+00 -1.81224255E+00  4.12601086E+00  4.14984799E-01
  2.43916436E-02  2.31709127E+00 -1.81777275E+00  1.76866885E+00  2.40615406E+00
 -1.95725751E+00 -1.58440629E+00
Total Energy                               R     -1.550338612587712E+02
Cartesian Gradient                         R   N=          27
 -1.07979622E-04 -2.05936321E-04 -6.83031522E-04  2.86911502E-05  1.48778286E-04
  1.21448691E-03 -7.59893087E-04  2.66409218E-03 -3.28410271E-04  8.15170179E-04
 -2.56299528E-03 -1.29041124E-04 -1.86768682E-05 -4.95240020E-05 -1.00569792E-05
  5.16868037E-05 -1.62849746E-05  1.21118941E-04 -8.84275304E-06 -2.16696750E-05
 -1.81201915E-05  2.56025674E-05 -4.48404090E-05 -1.24569181E-04 -2.57583700E-05
  8.83801973E-05 -4.23765769E-05
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
IRC Reference Energy                       R     -1.550000000000000E+02
IRC point       1 Results for each geome   R   N=          26
 -3.16048327E-02  0.00000000E+00 -3.16318377E-02  1.07011773E-01 -3.17115996E-02
  2.14187444E-01 -3.18404361E-02  3.21385746E-01 -3.20126743E-02  4.28588588E-01
 -3.22207782E-02  5.35795098E-01 -3.24559626E-02  6.43003853E-01 -3.27081528E-02
  7.50214779E-01 -3.29667898E-02  8.57427259E-01 -3.32213524E-02  9.64639568E-01
 -3.34611349E-02  1.07184605E+00 -3.36756716E-02  1.17901935E+00 -3.38659769E-02
  1.28592935E+00
IRC point       1 Geometries               R   N=         351
  2.36066358E+00 -6.76483992E-01  0.00000000E+00  7.27377886E-02  1.07304090E+00
  0.00000000E+00 -2.27846282E+00 -2.47061833E-01  0.00000000E+00 -1.92418500E+00
 -2.04088252E+00  0.00000000E+00  1.30671803E-01  2.30642160E+00  1.67091632E+00
  1.30671803E-01  2.30642160E+00 -1.67091632E+00  4.12534294E+00  4.06786656E-01
  0.00000000E+00  2.36213180E+00 -1.88971592E+00  1.68174753E+00  2.36213180E+00
 -1.88971592E+00 -1.68174753E+00  2.36066522E+00 -6.76456643E-01  2.83167609E-03
  7.26992242E-02  1.07301576E+00 -5.30071971E-03 -2.27830519E+00 -2.47222107E-01
  8.30459680E-03 -1.92577378E+00 -2.03830345E+00 -9.73650764E-02  1.25633196E-01
  2.31091268E+00  1.66138798E+00  1.35296173E-01  2.30186267E+00 -1.68042908E+00
  4.12536073E+00  4.06803014E-01  1.09376553E-03  2.35914123E+00 -1.88665904E+00
  1.68628198E+00  2.36504561E+00 -1.89278307E+00 -1.67715275E+00  2.36069214E+00
 -6.76402164E-01  5.97966877E-03  7.25834496E-02  1.07295847E+00 -1.11612926E-02
 -2.27788592E+00 -2.47680620E-01  1.59774069E-02 -1.93028689E+00 -2.03070562E+00
 -1.94373079E-01  1.19946337E-01  2.31608356E+00  1.65072680E+00  1.39817275E-01
  2.29649847E+00 -1.69103754E+00  4.12538122E+00  4.06915534E-01  2.46511119E-03
  2.35587573E+00 -1.88302377E+00  1.69152450E+00  2.36825112E+00 -1.89647758E+00
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  1.63955203E+00  1.44125173E-01  2.29083181E+00 -1.70209070E+00  4.12540934E+00
  4.07116953E-01  4.01125053E-03  2.35244864E+00 -1.87900303E+00  1.69719431E+00
  2.37157104E+00 -1.90058114E+00 -1.66572740E+00  2.36079900E+00 -6.76157627E-01
  1.26932799E-02  7.21160414E-02  1.07267523E+00 -2.36298009E-02 -2.27628066E+00
 -2.49380285E-01  2.91914198E-02 -1.94857455E+00 -2.00037607E+00 -3.86948027E-01
  1.07197727E-01  2.32660591E+00  1.62833774E+00  1.47879118E-01  2.28510837E+00
 -1.71312695E+00  4.12544692E+00  4.07410344E-01  5.63161965E-03  2.34894064E+00
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  1.51053703E-01  2.27921456E+00 -1.72425327E+00  4.12549741E+00  4.07798293E-01
  7.38635892E-03  2.34531701E+00 -1.87023959E+00  1.70902543E+00  2.37832957E+00
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  7.13805887E-02  1.07219037E+00 -3.64083361E-02 -2.27381910E+00 -2.52023635E-01
  4.08028176E-02 -1.97929782E+00 -1.95047544E+00 -5.74408598E-01  9.39813924E-02
  2.33718468E+00  1.60539253E+00  1.53621109E-01  2.27308625E+00 -1.73552277E+00
  4.12556356E+00  4.08291787E-01  9.29140023E-03  2.34157786E+00 -1.86532004E+00
  1.71535181E+00  2.38182268E+00 -1.91443622E+00 -1.64574520E+00  2.36114740E+00
 -6.75386462E-01  2.31901753E-02  7.09375473E-02  1.07186256E+00 -4.30020071E-02
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 -6.65213221E-01  8.74196711E-02  2.34266235E+00  1.59350340E+00  1.55583822E-01
  2.26665406E+00 -1.74702284E+00  4.12564712E+00  4.08909119E-01  1.13695856E-02
  2.33771342E+00 -1.85986789E+00  1.72210695E+00  2.38543032E+00 -1.91980475E+00
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  1.07146842E+00 -4.98322604E-02 -2.27080861E+00 -2.55394739E-01  5.00764253E-02
 -2.02247978E+00 -1.88217046E+00 -7.53499285E-01  8.09840300E-02  2.34836270E+00
  1.58116094E+00  1.56985174E-01  2.25982730E+00 -1.75888166E+00  4.12574695E+00
  4.09677386E-01  1.36459858E-02  2.33371254E+00 -1.85370114E+00  1.72945865E+00
  2.38919814E+00 -1.92573126E+00 -1.62971703E+00  2.36160130E+00 -6.74500527E-01
  3.09245229E-02  6.99600305E-02  1.07099814E+00 -5.70317430E-02 -2.26926204E+00
 -2.57217380E-01  5.33825704E-02 -2.04862260E+00 -1.84182924E+00 -8.38758561E-01
  7.47111893E-02  2.35440290E+00  1.56813642E+00  1.57935432E-01  2.25246996E+00
 -1.77130394E+00  4.12585393E+00  4.10636863E-01  1.61437368E-02  2.32956998E+00
 -1.84657202E+00  1.73764619E+00  2.39318859E+00 -1.93239386E+00 -1.62033666E+00
  2.36191640E+00 -6.73899947E-01  3.53017029E-02  6.94486414E-02  1.07044375E+00
 -6.48323725E-02 -2.26783633E+00 -2.58990809E-01  5.53699646E-02 -2.07747342E+00
 -1.79813062E+00 -9.20292256E-01  6.85931176E-02  2.36098431E+00  1.55403406E+00
  1.58641445E-01  2.24436104E+00 -1.78464657E+00  4.12594337E+00  4.11845864E-01
  1.88869675E-02  2.32527627E+00 -1.83811386E+00  1.74704257E+00  2.39748880E+00
 -1.94006643E+00 -1.60956562E+00  2.36227599E+00 -6.73158396E-01  4.03239174E-02
  6.89332245E-02  1.06980146E+00 -7.36309064E-02 -2.26670587E+00 -2.60520871E-01
  5.54721535E-02 -2.10835665E+00 -1.75235736E+00 -9.96896824E-01  6.25465262E-02
  2.36845367E+00  1.53817665E+00  1.59469417E-01  2.23513266E+00 -1.79952300E+00
  4.12596453E+00  4.13379811E-01  2.19080910E-02  2.32079434E+00 -1.82776943E+00
  1.75824013E+00  2.40220910E+00 -1.94917119E+00 -1.59676865E+00  2.36266518E+00
 -6.72282833E-01  4.57347438E-02  6.84613893E-02  1.06912473E+00 -8.29891455E-02
 -2.26560483E+00 -2.62242600E-01  5.51337868E-02 -2.14236908E+00 -1.70324835E+00
 -1.06859156E+00  5.78920967E-02  2.37503107E+00  1.52275835E+00  1.59850975E-01
  2.22675404E+00 -1.81400323E+00  4.12597023E+00  4.15115307E-01  2.47679599E-02
  2.31670443E+00 -1.81682304E+00  1.76999584E+00  2.40667326E+00 -1.95840511E+00
 -1.58335125E+00
