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

Optimization Noviflumuron CONF3 octanol

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Cl   2.2935930503  -1.9175156552   1.3664582386
Cl   2.3529410255   1.8304328773  -2.4988162692
F    6.5012918718   1.3990329156   0.7970174340
F    4.0251437348   2.0869624686   0.0460280843
F    4.0287768248   0.5832412354   1.5652522440
F    6.0603893762  -1.2922757394   1.4466846256
F    7.6335073221  -0.8736458541   0.0477646869
F    5.7790069012  -1.7163119083  -0.6478905901
F   -0.5442637083  -1.5230685572   1.2164314421
F   -6.1930701409  -0.1180810211   2.5328909370
F   -6.4738337805  -0.2814982455  -2.1318478852
O    3.5752392604  -0.0222995439  -0.5390928500
O   -2.5625289805   1.9328966141  -1.5835847059
O   -4.1555177333  -1.0732626319   0.7466321331
N   -1.9858879758   0.1236464695  -0.3130149108
N   -4.2083841414   0.7675192425  -0.5896180412
C    5.7947735777   0.5643327332  -0.0302197399
C    4.3107621257   0.7903748959   0.2672542936
C    2.2110031089   0.0567157791  -0.4822537925
C   -0.6023735892   0.1514595449  -0.4284878415
C    6.3111182562  -0.8543029047   0.2149708848
C    1.4974975525  -0.7743244121   0.3744831245
C    1.5040622663   0.8899194826  -1.3348463704
C    0.1195688324  -0.7156019044   0.3905349546
C    0.1197782954   0.9457305900  -1.3147177129
C   -2.8573413525   0.9956066971  -0.8741632312
C   -6.2736592958  -0.1823740111   0.1977914933
C   -4.7842467378  -0.2234164784   0.1484623789
C   -6.9301690259  -0.1622033689   1.4231654046
C   -7.0721986769  -0.2285402064  -0.9381797455
C   -8.3041952874  -0.1585406267   1.5301733391
C   -8.4496749053  -0.2417005693  -0.8803088897
C   -9.0564971556  -0.2007475023   0.3656082240
H    5.9882374244   0.8317800345  -1.0739788680
H   -0.3852983395   1.6084232331  -1.9972209939
H   -2.3953208177  -0.5896315180   0.2861262137
H   -4.8135116889   1.4691491843  -0.9987598964
H   -8.7753161436  -0.1232647340   2.5031896916
H   -9.0332824775  -0.2870278289  -1.7898033690
H   -10.1359608487  -0.2040289860   0.4307705627

--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 Noviflumuron CONF3 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 Noviflumuron CONF3 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 Noviflumuron CONF3 octanol

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