#
#Opt
#
! opt freq wb97x-d3bj def2-svp tightscf tightopt
%pal nprocs 8 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
N    -1.640046000000     -0.893470000000     -1.295048000000
O    -0.369977000000     -0.760640000000     -1.560335000000
C    -2.475924000000      0.096708000000     -1.336351000000
C    -2.063759000000     -2.253199000000     -0.930945000000
H    -3.508867000000     -0.129954000000     -1.099080000000
C    -2.010155000000      1.459562000000     -1.669576000000
H    -3.140192000000     -2.282474000000     -0.754102000000
H    -1.791353000000     -2.925898000000     -1.748827000000
H    -1.521144000000     -2.539560000000     -0.025530000000
H    -1.518642000000      1.475347000000     -2.650761000000
H    -2.848279000000      2.158411000000     -1.668531000000
H    -1.263567000000      1.794884000000     -0.937665000000
C    -1.331167000000      0.399920000000      1.902052000000
C    -2.300679000000      1.127436000000      2.173527000000
H    -3.145318056012      1.750466056417      2.453554619201
O    -0.414789000000     -0.328728000000      1.517025000000
Li    0.653404000000     -0.220965000000     -0.035822000000
O     2.204861000000     -1.412342000000      0.114827000000
O     1.340929000000      1.600179000000     -0.142409000000
C     3.071692000000     -1.126397000000      1.215617000000
H     2.616054000000     -1.432445000000      2.168231000000
H     4.033883000000     -1.643165000000      1.093671000000
H     3.241746000000     -0.046281000000      1.224238000000
C     1.914725000000     -2.809590000000      0.017701000000
H     1.410319000000     -3.171842000000      0.925338000000
H     1.257279000000     -2.942794000000     -0.844860000000
H     2.838556000000     -3.385440000000     -0.133473000000
C     1.648547000000      2.247381000000     -1.377028000000
H     2.667964000000      2.658461000000     -1.356323000000
H     1.576925000000      1.496025000000     -2.167757000000
H     0.938844000000      3.061215000000     -1.582921000000
C     1.355466000000      2.505049000000      0.963537000000
H     0.600942000000      3.293758000000      0.834200000000
H     1.121322000000      1.927739000000      1.860898000000
H     2.346894000000      2.967660000000      1.071575000000
*

