C OPT B3LYP 6-31G* CONSTRAIN FREQ SOLVENT=WATER
 OPTCYCLES=5000
M0001
0 1
 6   1.982502997  -0.567158203  -0.314543655
 6   0.604223506   1.384744923   0.491392545
 6   1.586540116   0.894476509  -0.582639011
 6  -0.570615740   0.421229707   0.653543279
 6   0.738220013  -1.432413134  -0.098142754
 1   2.631166418  -0.628912471   0.568301331
 1   1.116136530   1.440379576   1.460452530
 1   1.121055601   0.979948648  -1.571450210
 1   2.530438952  -0.970977722  -1.175799543
 1   0.221948264   2.383799824   0.255872584
 1   2.475175092   1.536972477  -0.575356478
 1  -1.180566793   0.676771450   1.533089852
 1   1.006298700  -2.426959024   0.270797492
 8  -0.132084061  -0.900863093   0.911263326
 1   0.186340102  -1.544878593  -1.041628726
 8  -1.363130688   0.508733622  -0.511858095
 6  -2.579348930  -0.218639532  -0.427606819
 1  -2.402020076  -1.290361231  -0.278354669
 1  -3.106840501  -0.062645878  -1.372054941
 1  -3.206546073   0.150456822   0.398867428
ENDCART
ATOMLABELS
"C3"
"C5"
"C4"
"C6"
"C2"
"H6"
"H10"
"H7"
"H5"
"H9"
"H8"
"H12"
"H4"
"O1"
"H1"
"O2"
"C1"
"H2"
"H3"
"H11"
ENDATOMLABELS
HESSIAN
    1    1    1    1    1   13   13   13   13   13   13   13
   13    8   13    8    1   13   13   13
    1    6    1
    1    9    1
    1    3    1
    1    5    1
    2    7    1
    2   10    1
    2    4    1
    2    3    1
    3    8    1
    3   11    1
    4   12    1
    5   13    1
    5   14    1
   14    4    1
    5   15    1
    4   16    1
   17   18    1
   17   19    1
   17   20    1
   16   17    1
ENDHESS
BEGINCONSTRAINTS
TORS   12    4    2    7  50.360000
TORS   13    5    1    9  69.950000
TORS    9    1    3   11 -69.950000
ENDCONSTRAINTS
BEGINPROPIN
ENDPROPIN
BEGINPREFERENCES
 MM:CONF_SELECTION_RULE=2
ENDPREFERENCES