BENZENE
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g** opt freq
 12 12  0     0  0  0  0  0  0999 V2000
    1.0046   -0.9728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.3562   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.3835    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    0.9729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    1.3563   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    0.3834    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.7286    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045   -2.4099   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.6813    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.7285   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    2.4098   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.6815    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4 10  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6 12  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <Structure name>
BENZENE

> <E+ZPE (B3LYP/6-31+G**)>
-232.167967

> <ZPE (B3LYP/6-31+G**)>
0.100451

> <Correction to energy (B3LYP/6-31+G**)>
0.104853

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.105797

> <Correction to free energy (B3LYP/6-31+G**)>
0.072979

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-1.14

> <Single point energy (M06/6-311+G**)>
-232.1122098

> <AQUEOUS_PHASE_FREE_ENERGY>
-145606.1836

> <GAS_PHASE_ENTHALPY>
-145586.3441

$$$$
BORIC_ACID
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g** opt freq
  7  6  0     0  0  0  0  0  0999 V2000
   -0.0000   -0.0000   -0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    1.3328   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    1.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -0.9490   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <Structure name>
BORIC_ACID

> <E+ZPE (B3LYP/6-31+G**)>
-252.467278

> <ZPE (B3LYP/6-31+G**)>
0.048877

> <Correction to energy (B3LYP/6-31+G**)>
0.053252

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.054197

> <Correction to free energy (B3LYP/6-31+G**)>
0.022451

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-10.88

> <Single point energy (M06/6-311+G**)>
-252.4634147

> <AQUEOUS_PHASE_FREE_ENERGY>
-158418.215

> <GAS_PHASE_ENTHALPY>
-158389.3082

$$$$
DIMER_TS_DISTAL_H_TRANSFER
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g** opt=(ts,calcfc,noeigen) freq
 32 32  0     0  0  0  0  0  0999 V2000
   -3.7215   -1.0524    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -0.7509    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -0.3283   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -0.2938   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -0.6098   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -0.9761    0.6335 C   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9206   -1.3649    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -0.8480    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -0.0040   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -0.5737   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -1.2158    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.3152   -0.2922 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9643    1.6679   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    2.3291   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    2.2655    0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    1.9289    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    0.8735    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.6551    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.3459   -0.2534 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   -1.2524   -0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.6955   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.2542   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.7252    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -1.2381   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.7310    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.4988    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -1.2385   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -2.0050   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.2521    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    1.4967    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664   -2.0061   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723   -0.2506    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
  5 10  1  0  0  0  0
 24 28  1  0  0  0  0
  4  5  2  0  0  0  0
  3  4  1  0  0  0  0
 27 31  1  0  0  0  0
 19 20  2  0  0  0  0
  5  6  1  0  0  0  0
 24 27  2  0  0  0  0
 22 24  1  0  0  0  0
  3 21  1  0  0  0  0
 27 29  1  0  0  0  0
  3 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 15  1  0  0  0  0
 19 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 29 32  1  0  0  0  0
 25 29  2  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
  6 11  1  0  0  0  0
  1  6  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 30  1  0  0  0  0
  1  2  2  0  0  0  0
  2  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  CHG  2   6  -1  12  -1
M  END
> <Structure name>
DIMER_TS_DISTAL_H_TRANSFER

> <E+ZPE (B3LYP/6-31+G**)>
-816.284249

> <ZPE (B3LYP/6-31+G**)>
0.246129

> <Correction to energy (B3LYP/6-31+G**)>
0.262813

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.263757

> <Correction to free energy (B3LYP/6-31+G**)>
0.200039

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-13.87

> <Single point energy (M06/6-311+G**)>
-816.1555705

> <AQUEOUS_PHASE_FREE_ENERGY>
-512032.2314

> <GAS_PHASE_ENTHALPY>
-511980.2719

$$$$
DIMER_TS_PROXIMAL_H_TRANSFER
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g** opt=(ts,calcfc,noeigen) freq
 32 31  0     0  0  0  0  0  0999 V2000
   -3.3713   -1.2932   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.3398   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.0800    0.0678 C   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.4786   -2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.2264   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.4145    0.5421 B   0  4  0  0  0  0  0  0  0  0  0  0
   -1.3734    2.4131   -0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    3.0113   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    1.7558    1.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    2.4252    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.7686    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -0.0540    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -0.8246    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.6280    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -2.0108   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -1.7779    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -2.3373    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -2.7534   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    1.0763   -0.1256 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    2.2115   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    2.6609   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.1080   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -1.0276    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.3562   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -1.8862    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -1.2337    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -0.4982   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    1.2293   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -1.6222    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -2.7567    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -0.2906   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -2.2884    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
 24 28  1  0  0  0  0
  2  3  1  0  0  0  0
 27 31  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 24 27  2  0  0  0  0
 22 24  1  0  0  0  0
 15 16  2  0  0  0  0
 27 29  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
 19 22  1  0  0  0  0
 11 19  1  0  0  0  0
 22 23  2  0  0  0  0
  3 13  2  0  0  0  0
 29 32  1  0  0  0  0
 25 29  2  0  0  0  0
 11 12  1  0  0  0  0
  6  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 30  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   3  -1
M  RAD  1   6   2
M  END
> <Structure name>
DIMER_TS_PROXIMAL_H_TRANSFER

> <E+ZPE (B3LYP/6-31+G**)>
-816.304297

> <ZPE (B3LYP/6-31+G**)>
0.245432

> <Correction to energy (B3LYP/6-31+G**)>
0.261939

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.262883

> <Correction to free energy (B3LYP/6-31+G**)>
0.199817

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-6.17

> <Single point energy (M06/6-311+G**)>
-816.1724011

> <AQUEOUS_PHASE_FREE_ENERGY>
-512035.2321

> <GAS_PHASE_ENTHALPY>
-511991.3817

$$$$
HYDRONIUM
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g(d,p) opt freq
  4  2  0     0  0  0  0  0  0999 V2000
    0.0000    0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.1823    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4749   -0.1824    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -0.1824   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
M  CHG  1   2   1
M  END
> <Structure name>
HYDRONIUM

> <E+ZPE (B3LYP/6-31+G**)>
-76.673453

> <ZPE (B3LYP/6-31+G**)>
0.034314

> <Correction to energy (B3LYP/6-31+G**)>
0.037241

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.038185

> <Correction to free energy (B3LYP/6-31+G**)>
0.015165

> <Column 7>
-74.34

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-107.09

> <Single point energy (M06/6-311+G**)>
-76.69122461

> <AQUEOUS_PHASE_FREE_ENERGY>
-48220.19006

> <GAS_PHASE_ENTHALPY>
-48100.54888

$$$$
PHENYL_ACID_PLUS_2WATERS_TS_GAS_AXAX
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 22 20  0     0  0  0  0  0  0999 V2000
    2.4066   -0.5632   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.4909   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.0623   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.9950   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -0.8690   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.5683    0.1592 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7596   -1.1048   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -1.3770   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4522    1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -2.2935    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.5557    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    1.6802   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.1409   -0.6201 H   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2104    2.0930   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    0.5449    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.9638    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -0.0792    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.4797    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    0.8514    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -0.1351    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    2.9033   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    0.5168    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1 17  1  0  0  0  0
 14 21  1  0  0  0  0
 12 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  2  0  0  0  0
 17 20  1  0  0  0  0
 17 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
 11 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   6  -1  13   1
M  END
> <Structure name>
PHENYL_ACID_PLUS_2WATERS_TS_GAS_AXAX

> <E+ZPE (B3LYP/6-31+G**)>
-560.960194

> <ZPE (B3LYP/6-31+G**)>
0.168801

> <Correction to energy (B3LYP/6-31+G**)>
0.180426

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.18137

> <Correction to free energy (B3LYP/6-31+G**)>
0.131908

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-12.54

> <Single point energy (M06/6-311+G**)>
-560.9109016

> <AQUEOUS_PHASE_FREE_ENERGY>
-351905.0722

> <GAS_PHASE_ENTHALPY>
-351863.3884

$$$$
PHENYL_ACID_PLUS_2WATERS_TS_GAS_AXAX_FLIP
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 22 20  0     0  0  0  0  0  0999 V2000
    2.4066   -0.5644   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.4921   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.0622   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.9971   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.8713   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.5682    0.1597 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7595   -1.1061   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -1.3779   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4509    1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.2925    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    0.5561    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    1.6801   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    1.1401   -0.6213 H   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2105    2.0922   -0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    0.5461    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    0.9659    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.0790    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.4810    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.8537    2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -0.1349    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.5178    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    2.9026   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1 17  1  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  2  0  0  0  0
 17 20  1  0  0  0  0
 17 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
 11 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   6  -1  13   1
M  END
> <Structure name>
PHENYL_ACID_PLUS_2WATERS_TS_GAS_AXAX_FLIP

> <E+ZPE (B3LYP/6-31+G**)>
-560.960193

> <ZPE (B3LYP/6-31+G**)>
0.168802

> <Correction to energy (B3LYP/6-31+G**)>
0.180427

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.181371

> <Correction to free energy (B3LYP/6-31+G**)>
0.13191

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-12.54

> <Single point energy (M06/6-311+G**)>
-560.910901

> <AQUEOUS_PHASE_FREE_ENERGY>
-351905.0705

> <GAS_PHASE_ENTHALPY>
-351863.3874

$$$$
PHENYL_ACID_PLUS_2WATERS_TS_GAS_AXEQ
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 22 20  0     0  0  0  0  0  0999 V2000
    2.3864   -0.6384   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -0.5517   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    0.0908   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -1.1374   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -0.9876   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -0.5662    0.2068 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9831   -0.9990   -1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.9601   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.6418    1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -1.3820    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    0.6297    0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    0.3540    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    1.6244   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    1.1074   -0.6928 H   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.0209   -0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.6576    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.1727    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.0843    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.5680    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    1.0016    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.1558    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    2.8639   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  1 18  1  0  0  0  0
 15 22  1  0  0  0  0
 13 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   6  -1  14   1
M  END
> <Structure name>
PHENYL_ACID_PLUS_2WATERS_TS_GAS_AXEQ

> <E+ZPE (B3LYP/6-31+G**)>
-560.960482

> <ZPE (B3LYP/6-31+G**)>
0.169047

> <Correction to energy (B3LYP/6-31+G**)>
0.180575

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.181519

> <Correction to free energy (B3LYP/6-31+G**)>
0.132419

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-12.84

> <Single point energy (M06/6-311+G**)>
-560.91113

> <AQUEOUS_PHASE_FREE_ENERGY>
-351905.1948

> <GAS_PHASE_ENTHALPY>
-351863.4382

$$$$
PHENYL_ACID_PLUS_2WATERS_TS_GAS_AXEQ_FLIP
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 22 19  0     0  0  0  0  0  0999 V2000
   -2.4097   -0.5713    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.4998    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    0.0814    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -1.0242    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.9141    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -0.5851   -0.1970 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -1.0765    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.4080    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -1.5954   -1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -2.4678   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    0.6101   -0.7812 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9430    1.5831    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    1.1357    0.6331 H   0  3  0  0  0  0  0  0  0  0  0  0
    1.3234    2.0173    0.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    0.5908   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.0322   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.0630   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.5198   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.9074   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.1222   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    2.8861    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.3268   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
  6  9  1  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 11 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
 17 20  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  2  0  0  0  0
 12 14  1  0  0  0  0
 14 21  1  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <Structure name>
PHENYL_ACID_PLUS_2WATERS_TS_GAS_AXEQ_FLIP

> <E+ZPE (B3LYP/6-31+G**)>
-560.95881

> <ZPE (B3LYP/6-31+G**)>
0.1683

> <Correction to energy (B3LYP/6-31+G**)>
0.179763

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.180708

> <Correction to free energy (B3LYP/6-31+G**)>
0.13177

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-12.49

> <Single point energy (M06/6-311+G**)>
-560.9085005

> <AQUEOUS_PHASE_FREE_ENERGY>
-351903.6021

> <GAS_PHASE_ENTHALPY>
-351862.2971

$$$$
PHENYL_ACID_PLUS_2WATERS_TS_GAS_EQAX
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 22 20  0     0  0  0  0  0  0999 V2000
    2.3906    0.7859   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    0.8332   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    0.0610    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    1.3857   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.4777   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.4547   -0.3448 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.7953   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    0.5806   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -1.5666   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -1.3868   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -0.8341    0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    1.0284    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    0.9516    0.8274 H   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.6912    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.7531    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.3535    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.0370   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.8049    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -1.4388    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.0760   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -1.7582    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.6666    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  6 11  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  2  0  0  0  0
  3 15  2  0  0  0  0
 14 22  1  0  0  0  0
 11 21  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2   6  -1  13   1
M  END
> <Structure name>
PHENYL_ACID_PLUS_2WATERS_TS_GAS_EQAX

> <E+ZPE (B3LYP/6-31+G**)>
-560.964622

> <ZPE (B3LYP/6-31+G**)>
0.170216

> <Correction to energy (B3LYP/6-31+G**)>
0.181801

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.182745

> <Correction to free energy (B3LYP/6-31+G**)>
0.133606

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-9.78

> <Single point energy (M06/6-311+G**)>
-560.9184235

> <AQUEOUS_PHASE_FREE_ENERGY>
-351905.9667

> <GAS_PHASE_ENTHALPY>
-351867.2456

$$$$
PHENYL_ACID_PLUS_2WATERS_TS_GAS_EQAX_FLIP
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 22 20  0     0  0  0  0  0  0999 V2000
    2.3906    0.7858   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    0.8333   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    0.0612    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    1.3855   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.4778   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.4548   -0.3448 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9948    0.7951   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.5804   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -1.5666   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -1.3869   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.8344    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    1.0286    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    0.9518    0.8273 H   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.6912    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.7528    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.3530    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.0370   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.8047    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -1.4385    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.0761   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.7590    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    1.6660    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  6 11  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  2  0  0  0  0
  3 15  2  0  0  0  0
 14 22  1  0  0  0  0
 11 21  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2   6  -1  13   1
M  END
> <Structure name>
PHENYL_ACID_PLUS_2WATERS_TS_GAS_EQAX_FLIP

> <E+ZPE (B3LYP/6-31+G**)>
-560.964623

> <ZPE (B3LYP/6-31+G**)>
0.170214

> <Correction to energy (B3LYP/6-31+G**)>
0.181798

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.182742

> <Correction to free energy (B3LYP/6-31+G**)>
0.133607

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-9.78

> <Single point energy (M06/6-311+G**)>
-560.9184186

> <AQUEOUS_PHASE_FREE_ENERGY>
-351905.963

> <GAS_PHASE_ENTHALPY>
-351867.2444

$$$$
PHENYL_ACID_PLUS_2WATERS_TS_GAS_EQEQ
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 22 20  0     0  0  0  0  0  0999 V2000
   -2.3899   -0.8049    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -0.7530    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    0.0612    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -1.4389    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -1.3535    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.4546   -0.3450 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.0591   -0.8345    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -1.7593    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -1.5662   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -1.3866   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.7955   -0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    0.5809   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.6663    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.9514    0.8276 H   0  3  0  0  0  0  0  0  0  0  0  0
    1.3796    1.6905    1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    1.0270    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    0.8335   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    1.4782   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -0.0369   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    0.7861   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.3860   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -0.0760   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 11 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
 19 22  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  2  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2   6  -1  14   1
M  END
> <Structure name>
PHENYL_ACID_PLUS_2WATERS_TS_GAS_EQEQ

> <E+ZPE (B3LYP/6-31+G**)>
-560.964621

> <ZPE (B3LYP/6-31+G**)>
0.170216

> <Correction to energy (B3LYP/6-31+G**)>
0.1818

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.182744

> <Correction to free energy (B3LYP/6-31+G**)>
0.133611

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-9.75

> <Single point energy (M06/6-311+G**)>
-560.9184228

> <AQUEOUS_PHASE_FREE_ENERGY>
-351905.9331

> <GAS_PHASE_ENTHALPY>
-351867.2458

$$$$
PHENYL_ACID_PLUS_2WATERS_TS_GAS_EQEQ_FLIP
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 22 20  0     0  0  0  0  0  0999 V2000
    2.3907    0.7874   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.8347   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    0.0612    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    1.3882   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.4803   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.4543   -0.3456 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.7964   -0.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    0.5822   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -1.5649   -1.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -1.3842   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.8354    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -1.7601    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    1.0250    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.9503    0.8290 H   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.6888    1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    1.6652    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.7542    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -1.3556    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.0368   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.8060    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -1.4409    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.0759   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  6 11  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
  3 17  2  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   6  -1  14   1
M  END
> <Structure name>
PHENYL_ACID_PLUS_2WATERS_TS_GAS_EQEQ_FLIP

> <E+ZPE (B3LYP/6-31+G**)>
-560.96462

> <ZPE (B3LYP/6-31+G**)>
0.170218

> <Correction to energy (B3LYP/6-31+G**)>
0.181801

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.182745

> <Correction to free energy (B3LYP/6-31+G**)>
0.133617

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-9.78

> <Single point energy (M06/6-311+G**)>
-560.918422

> <AQUEOUS_PHASE_FREE_ENERGY>
-351905.9588

> <GAS_PHASE_ENTHALPY>
-351867.2446

$$$$
PHENYL_ACID_PLUS_WATER_TS_GAS
  -OEChem-12091311423D
Gaussian 09 # opt=(ts,calcfc,noeigen) freq b3lyp/6-31+g(d,p)
 19 17  0     0  0  0  0  0  0999 V2000
    2.2138    1.2342   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    1.2021    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -0.0201    0.1932 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.7344    2.1860   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    2.1299    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.0066   -0.1588 B   0  4  0  0  0  0  0  0  0  0  0  0
   -2.0757    1.3358   -0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.4269   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -0.9235   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.8397   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -0.4280    1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.2747    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -0.1650    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.2119    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -2.1736    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    0.0375   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -1.1897   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -2.1190   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    0.0604   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  2  0  0  0  0
  1 16  1  0  0  0  0
 17 18  1  0  0  0  0
  1  4  1  0  0  0  0
 14 17  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  3 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   3  -1
M  RAD  1   6   2
M  END
> <Structure name>
PHENYL_ACID_PLUS_WATER_TS_GAS

> <E+ZPE (B3LYP/6-31+G**)>
-484.535569

> <ZPE (B3LYP/6-31+G**)>
0.143988

> <Correction to energy (B3LYP/6-31+G**)>
0.153935

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.154879

> <Correction to free energy (B3LYP/6-31+G**)>
0.108751

> <Column 7>
-2.68

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-10.35

> <Single point energy (M06/6-311+G**)>
-484.47538

> <AQUEOUS_PHASE_FREE_ENERGY>
-303953.3593

> <GAS_PHASE_ENTHALPY>
-303915.9576

$$$$
PHENYL_BOHOBOHOH_PRODUCT
  -OEChem-12091311423D
Gaussian 09 # freq rb3lyp/6-31+g(d,p) opt
 20 20  0     0  0  0  0  0  0999 V2000
   -2.7420   -1.5334    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -1.1654    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.1894   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -2.5843    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.9295    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.5553   -0.0002 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.4443   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    2.5407    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    1.1600   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    2.2215   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.5501    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.8014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    1.5695   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.8343    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.3934   -0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    0.7714    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    1.5564    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -1.5950   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.4842    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
 10 11  1  0  0  0  0
  3  6  1  0  0  0  0
  6  8  1  0  0  0  0
  3 10  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  1  0  0  0  0
  2  5  1  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
 12 15  1  0  0  0  0
  1  4  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <Structure name>
PHENYL_BOHOBOHOH_PRODUCT

> <E+ZPE (B3LYP/6-31+G**)>
-584.232415

> <ZPE (B3LYP/6-31+G**)>
0.150301

> <Correction to energy (B3LYP/6-31+G**)>
0.161372

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.162317

> <Correction to free energy (B3LYP/6-31+G**)>
0.111942

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-7.67

> <Single point energy (M06/6-311+G**)>
-584.1571267

> <AQUEOUS_PHASE_FREE_ENERGY>
-366499.9698

> <GAS_PHASE_ENTHALPY>
-366462.583

$$$$
PHENYL_BORONIC_ACID
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g(d,p) opt freq
 16 16  0     0  0  0  0  0  0999 V2000
    1.2508   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    1.7414    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    2.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -2.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -3.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -2.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -0.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    3.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <Structure name>
PHENYL_BORONIC_ACID

> <E+ZPE (B3LYP/6-31+G**)>
-408.181156

> <ZPE (B3LYP/6-31+G**)>
0.124986

> <Correction to energy (B3LYP/6-31+G**)>
0.132882

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.133826

> <Correction to free energy (B3LYP/6-31+G**)>
0.091538

> <Column 7>
-1.7

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-7.05

> <Single point energy (M06/6-311+G**)>
-408.1157585

> <AQUEOUS_PHASE_FREE_ENERGY>
-256044.4345

> <GAS_PHASE_ENTHALPY>
-256012.7425

$$$$
PHENYL_BOROXINE
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g(d,p) opt freq
 39 42  0     0  0  0  0  0  0999 V2000
   -5.5187   -1.6766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -2.6326    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -2.2243    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -0.8580   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    0.0877   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -0.3144   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5585   -1.9922   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -3.6908    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.9679    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    1.1459   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940    0.4285   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.0141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -3.3910   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.6262    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -4.3465   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -3.7084   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -2.5770    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -0.5685    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -3.9393    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -5.4046   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -2.2602    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -4.6815    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    2.8716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    3.3026   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    3.8508    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    4.6611   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    2.5612   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    5.2107    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    3.5366    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    5.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    4.9761   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    5.9528    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    6.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -0.4061    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.3578    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -0.9525   -0.0001 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.9384    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.3997   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -1.3391   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 16  1  0  0  0  0
 24 26  2  0  0  0  0
 26 30  1  0  0  0  0
 23 24  1  0  0  0  0
  6 11  1  0  0  0  0
 15 20  1  0  0  0  0
  5 10  1  0  0  0  0
 13 15  2  0  0  0  0
 12 13  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
 15 19  1  0  0  0  0
  4  5  1  0  0  0  0
 36 38  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 39  1  0  0  0  0
 12 36  1  0  0  0  0
 12 14  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
 23 35  1  0  0  0  0
 23 25  2  0  0  0  0
  4 34  1  0  0  0  0
  3  4  2  0  0  0  0
 30 33  1  0  0  0  0
 28 30  2  0  0  0  0
 35 37  1  0  0  0  0
 34 37  1  0  0  0  0
 19 22  1  0  0  0  0
 17 19  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  2  8  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 21  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <Structure name>
PHENYL_BOROXINE

> <E+ZPE (B3LYP/6-31+G**)>
-995.296639

> <ZPE (B3LYP/6-31+G**)>
0.30164

> <Correction to energy (B3LYP/6-31+G**)>
0.320791

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.321735

> <Correction to free energy (B3LYP/6-31+G**)>
0.251396

> <Column 7>
4.77

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
4.51

> <Single point energy (M06/6-311+G**)>
-995.0760092

> <AQUEOUS_PHASE_FREE_ENERGY>
-624255.9889

> <GAS_PHASE_ENTHALPY>
-624218.2546

$$$$
PhBOH2_BOROXINE_PROTON_TRANSFER_TS
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g(d,p) opt=(ts,calcfc,noeigen) freq
 55 58  0     0  0  0  0  0  0999 V2000
    1.0051    0.6709    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.6951    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -1.8052    4.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.6719    4.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.5678    4.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    1.6349    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119   -2.5688    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -2.7642    4.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.7549    5.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    1.4438    4.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -0.4546    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.5363    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.2313    0.4044 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.0849    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -1.3081   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.3893   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    0.4601   -0.9149 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.0471   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.2045   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.9298   -1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -1.5631   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -1.9071   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    0.5781   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    1.8985   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6971   -0.6703   -1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -2.5353   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705    1.2725   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284   -0.9471   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.6317   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.8037   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    1.2699   -0.1767 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   -1.1210   -0.3989 B   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.1681   -0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -2.3311   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -3.6409   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -2.1494   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -4.7294   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -3.7989   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -3.2336   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -1.1459   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -4.5263   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -5.7328   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -3.0738   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -5.3719   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    2.7096   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    3.8475   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    2.9081   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    5.1343   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    3.7200    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    4.1918   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    2.0426   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    5.3075   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    5.9996    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    4.3245   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    6.3079   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 27  1  0  0  0  0
 20 24  1  0  0  0  0
 20 23  2  0  0  0  0
 23 25  1  0  0  0  0
 25 28  1  0  0  0  0
 18 20  1  0  0  0  0
 41 44  1  0  0  0  0
 39 43  1  0  0  0  0
 21 25  2  0  0  0  0
 39 41  2  0  0  0  0
 37 41  1  0  0  0  0
 36 39  1  0  0  0  0
 29 30  1  0  0  0  0
 17 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 37 42  1  0  0  0  0
 35 37  2  0  0  0  0
 36 40  1  0  0  0  0
 34 36  2  0  0  0  0
 50 54  1  0  0  0  0
 19 21  1  0  0  0  0
 21 26  1  0  0  0  0
 47 51  1  0  0  0  0
 16 17  1  0  0  0  0
 47 50  2  0  0  0  0
 50 52  1  0  0  0  0
 34 35  1  0  0  0  0
 35 38  1  0  0  0  0
 32 34  1  0  0  0  0
 19 22  1  0  0  0  0
 45 47  1  0  0  0  0
 52 55  1  0  0  0  0
 48 52  2  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 15 32  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  2  0  0  0  0
 14 31  1  0  0  0  0
 12 16  1  0  0  0  0
 46 48  1  0  0  0  0
 48 53  1  0  0  0  0
 13 15  1  0  0  0  0
 46 49  1  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
  2 11  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  1  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <Structure name>
PhBOH2_BOROXINE_PROTON_TRANSFER_TS

> <E+ZPE (B3LYP/6-31+G**)>
-1403.425811

> <ZPE (B3LYP/6-31+G**)>
0.422349

> <Correction to energy (B3LYP/6-31+G**)>
0.450194

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.451138

> <Correction to free energy (B3LYP/6-31+G**)>
0.359245

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
5.83

> <Single point energy (M06/6-311+G**)>
-1403.139956

> <AQUEOUS_PHASE_FREE_ENERGY>
-880251.1997

> <GAS_PHASE_ENTHALPY>
-880201.26

$$$$
PhBOH2_PhBOH2_PROTON_TRANSFER_TS
  -OEChem-12091311423D

 32 32  0     0  0  0  0  0  0999 V2000
   -3.7404    3.7378    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    2.3297    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    2.1383    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    2.7533    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    3.5512    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    4.3738    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    1.8387   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    1.5167   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    2.6101    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    4.0278    3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    3.1389    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    2.5152    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    3.8719    0.5177 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    4.9512    1.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    5.6602    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    4.0950   -0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    3.2938   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    2.5196    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    2.2654    1.6793 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    2.9681    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    3.8462    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    2.7144    2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    4.4498   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    4.0553   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    3.3192    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    2.0357    2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    4.1897    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    5.1217   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    3.1125    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    4.6604    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    1.3156    2.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.9179    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 23 28  1  0  0  0  0
 13 16  1  0  0  0  0
  2  7  1  0  0  0  0
 21 24  1  0  0  0  0
  3  8  1  0  0  0  0
 21 23  2  0  0  0  0
 23 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 27 30  1  0  0  0  0
 25 27  2  0  0  0  0
 14 15  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 11  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
 19 31  1  0  0  0  0
 22 25  1  0  0  0  0
 25 29  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
 22 26  1  0  0  0  0
  5 10  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <Structure name>
PhBOH2_PhBOH2_PROTON_TRANSFER_TS

> <E+ZPE (B3LYP/6-31+G**)>
-816.297654

> <ZPE (B3LYP/6-31+G**)>
0.244426

> <Correction to energy (B3LYP/6-31+G**)>
0.261535

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.262479

> <Correction to free energy (B3LYP/6-31+G**)>
0.197627

> <Column 7>

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-9.81

> <Single point energy (M06/6-311+G**)>
-816.1657731

> <AQUEOUS_PHASE_FREE_ENERGY>
-512036.0872

> <GAS_PHASE_ENTHALPY>
-511987.4761

$$$$
WATER
  -OEChem-12091311423D
Gaussian 09 # b3lyp/6-31+g(d,p) opt freq
  3  2  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7695   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7695   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <Structure name>
WATER

> <E+ZPE (B3LYP/6-31+G**)>
-76.412761

> <ZPE (B3LYP/6-31+G**)>
0.021287

> <Correction to energy (B3LYP/6-31+G**)>
0.024122

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.025067

> <Correction to free energy (B3LYP/6-31+G**)>
0.003638

> <Column 7>
-3

> <Solvation free energy (aqueous, IEFPCM+B3LYP/6-31+G*)>
-7.17

> <Single point energy (M06/6-311+G**)>
-76.41774419

> <AQUEOUS_PHASE_FREE_ENERGY>
-47955.89167

> <GAS_PHASE_ENTHALPY>
-47937.16886

$$$$
