%mem=120GB
%nproc=24
#p opt freq=NoRaman B3LYP empiricaldispersion=GD3 SCRF=(SMD,solvent=water) gen pseudo=read

opt TO (thiazole orange)

1 1
C       -1.576000000      4.704000000     -5.852000000
C       -2.712000000      4.739000000     -6.671000000
C       -3.977000000      4.881000000     -6.087000000
C       -4.099000000      4.934000000     -4.690000000
N       -2.933000000      4.912000000     -2.462000000
C       -4.131000000      4.779000000     -1.593000000
C       -1.645000000      5.044000000     -2.046000000
C       -1.326000000      5.175000000     -0.617000000
S       -0.517000000      5.045000000     -3.250000000
C       -1.698000000      4.862000000     -4.453000000
C       -2.960000000      4.919000000     -3.849000000
C        1.158000000      5.784000000      2.156000000
C        1.231000000      6.426000000      3.404000000
C        0.086000000      6.636000000      4.164000000
C       -1.158000000      6.306000000      3.623000000
C       -1.260000000      5.895000000      2.278000000
C       -0.093000000      5.636000000      1.505000000
C       -0.114000000      5.234000000      0.130000000
C        1.118000000      4.886000000     -0.470000000
C        2.309000000      4.899000000      0.265000000
N        2.319000000      5.307000000      1.567000000
C        3.621000000      5.215000000      2.258000000
H       -0.614000000      4.550000000     -6.315000000
H       -2.610000000      4.660000000     -7.744000000
H       -4.858000000      4.950000000     -6.706000000
H       -5.091000000      4.995000000     -4.270000000
H       -4.979000000      4.390000000     -2.153000000
H       -3.936000000      4.072000000     -0.789000000
H       -4.401000000      5.747000000     -1.176000000
H       -2.218000000      5.239000000     -0.033000000
H        2.160000000      6.817000000      3.777000000
H        0.186000000      7.071000000      5.148000000
H       -2.021000000      6.382000000      4.265000000
H       -2.263000000      5.784000000      1.905000000
H        1.224000000      4.574000000     -1.488000000
H        3.252000000      4.617000000     -0.162000000
H        3.565000000      5.363000000      3.329000000
H        4.146000000      6.012000000      1.796000000
H        4.102700000      4.263600000      2.032300000

-C H N S 0
6-31g(d,p)
****


