%NProcShared=48
%Mem=54Gb
%Chk=mol
#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test

NEW-compound opt 6-31G**

+1 1
O       2.377  -2.673   0.767  
O       5.290   2.981  -0.115  
O       0.768  -4.058  -0.092  
O      -3.435   0.642   0.359  
O      -6.695   1.816  -0.098  
O      -5.051   2.521   1.181  
N       3.699   0.628  -0.294  
H       2.701   1.101  -0.481  
N       0.463  -1.753   0.103  
N      -0.790  -1.661  -0.362  
N      -5.508   1.707   0.326  
C       3.524  -0.823  -0.269  
C       2.563  -1.241   0.835  
C       4.609   1.024  -1.378  
C       4.209   1.115   0.995  
C       1.172  -0.656   0.664  
C       4.787   2.540  -1.377  
C       4.395   2.628   0.940  
C       1.146  -2.937   0.216  
C      -1.460  -0.676   0.145  
C      -2.838  -0.408  -0.232  
C      -3.654  -1.051  -1.103  
C      -4.878  -0.342  -1.056  
C      -4.694   0.679  -0.153  
H       2.962  -1.038   1.833  
H       3.136  -1.169  -1.236  
H       4.482  -1.343  -0.130  
H       5.588   0.543  -1.248  
H       4.204   0.714  -2.348  
H       3.511   0.928   1.815  
H       5.167   0.635   1.236  
H       0.772  -0.436   1.661  
H       1.122   0.235   0.033  
H       5.511   2.831  -2.144  
H       3.845   3.057  -1.597  
H       3.440   3.149   0.799  
H       4.831   2.986   1.878  
H      -1.080   0.026   0.905  
H      -3.423  -1.919  -1.704  
H      -5.778  -0.554  -1.615