%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**

0 1
O          2.518  -0.190  -1.058  
O         -2.866   1.644  -0.319  
O         -0.868   2.237   0.383  
N         -0.038  -0.424   0.334  
N         -1.145  -2.247  -0.228  
N         -1.686   1.343   0.019  
C          1.068   0.419   0.785  
C          1.940   0.918  -0.371  
C          0.007  -1.774   0.191  
C         -1.279   0.005  -0.009  
C          3.084   1.780   0.146  
C         -1.951  -1.143  -0.356  
C          1.217  -2.568   0.484  
H          1.683  -0.207   1.442  
H          0.710   1.205   1.451  
H          1.351   1.494  -1.094  
H          3.716   2.112  -0.685  
H          2.709   2.662   0.673  
H          3.730   1.212   0.824  
H         -2.974  -1.238  -0.691  
H          1.997  -2.428  -0.265  
H          1.622  -2.356   1.477  
H          0.964  -3.635   0.474  
H          1.831  -0.567  -1.633