%chk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization thenylchlor CONF41 octanol

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Cl   3.7329830192  -2.5971555313  -0.5792463161
S   -2.2902627646   1.6566174985   1.1344958851
O   -2.4253707371  -1.9981544738  -0.0176338437
O    1.3455257711  -2.4850860421   1.0335529147
N    0.6376190685  -0.3878879174   0.5604254854
C    0.8395881848   0.8534599272  -0.1097828807
C   -0.4598929676  -0.4439933278   1.5323310154
C    1.4880815056   1.8878201035   0.5803771418
C    0.3362936999   1.0407184620  -1.4005683788
C   -1.7545683752   0.0299853310   0.9708208398
C    1.4750476889  -1.4421906291   0.4223738060
C    1.6058007566   3.1267166500  -0.0384145167
C    0.4785602353   2.2970668977  -1.9866104738
C    2.0464443990   1.6883284267   1.9582874440
C   -0.3344198698  -0.0458998512  -2.1875813669
C   -2.6595823658  -0.7009778562   0.2471442272
C    1.0968956030   3.3335404301  -1.3115006420
C    2.6123225548  -1.2191222681  -0.5658226018
C   -3.7937776139   0.0575397737  -0.1653893516
C   -3.7171193215   1.3503444128   0.2542400956
C   -3.4176862314  -2.7121361672  -0.7296772157
H   -0.1903332291   0.1401015493   2.4162772619
H   -0.5602615881  -1.4750188361   1.8673022699
H    2.1041090722   3.9355837247   0.4822928842
H    0.0911585151   2.4599361974  -2.9856379715
H    1.2813932665   1.8287909758   2.7256965276
H    2.4675083864   0.6931433640   2.1012899079
H    2.8347019806   2.4130153828   2.1603555855
H   -0.4113556707  -0.9868027728  -1.6498475931
H   -1.3434856030   0.2537000400  -2.4751507973
H    0.2126090412  -0.2386688589  -3.1129024182
H    1.1913748827   4.3049123438  -1.7802233515
H    2.2294698511  -1.0923385382  -1.5782864927
H    3.1836044336  -0.3264527957  -0.3127795319
H   -4.6259023233  -0.3277521479  -0.7368421120
H   -4.4399245842   2.1345631540   0.0874206028
H   -4.3700423636  -2.7334078203  -0.1932399273
H   -3.0537840246  -3.7324469503  -0.8309530494
H   -3.5791266339  -2.3001178645  -1.7294375189

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx

Wavefunction thenylchlor CONF41 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10)

Electronic spectrum thenylchlor CONF41 octanol

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--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read

Single Point thenylchlor CONF41 octanol

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