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

Optimization Noviflumuron CONF5 octanol

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Cl   2.1210450023  -2.0940400045   1.5800961247
Cl   2.3431146851   3.0397247175  -0.0338193023
F    5.8009482735  -0.7133717993   1.3090698108
F    3.8760783519  -1.1738729392  -0.7199624163
F    4.0943643402   0.8647478463  -1.3352574447
F    6.6936868994   0.2179006156  -1.9577880354
F    6.5422771642  -1.7523650882  -1.0942995610
F    7.9534918948  -0.3414949381  -0.3019002586
F   -0.6937207845  -1.7393652256   1.1483762202
F   -6.6370015815   1.7328226798   1.0518505222
F   -6.1137838573  -2.2551517939  -1.3335646097
O    3.4861166940   0.4334269388   0.7753714939
O   -2.5549442525   2.3823214897  -0.7116235190
O   -4.2487508165  -1.1570315848   0.5601301034
N   -2.0530722508   0.3752427115   0.2583264294
N   -4.2297354175   0.9253295844  -0.3581838462
C    5.7063678257   0.0696457490   0.1881026537
C    4.2503406286   0.0417031261  -0.2839776487
C    2.1266753981   0.4424542775   0.6301115211
C   -0.6748876306   0.4802199861   0.3825598057
C    6.7288150528  -0.4650541449  -0.8153103208
C    1.3787688452  -0.6842107934   0.9584568356
C    1.4564152027   1.5913115739   0.2417266001
C    0.0065199639  -0.6504770101   0.8313358149
C    0.0773739957   1.6202516697   0.1153857075
C   -2.8829169385   1.2952257833  -0.2875143610
C   -6.3143848285  -0.2525020321  -0.1427207395
C   -4.8394111060  -0.2181685461   0.0649301464
C   -7.1702550685   0.7121854412   0.3734515501
C   -6.9048580540  -1.3145048982  -0.8181862067
C   -8.5399198475   0.6453985742   0.2339970295
C   -8.2674839006  -1.4147921344  -0.9975572843
C   -9.0788494520  -0.4262986087  -0.4610134245
H    5.9680646072   1.1030625038   0.4370533631
H   -0.3991019310   2.5350048252  -0.1939979907
H   -2.4870875545  -0.4983137708   0.5483667831
H   -4.7989473616   1.6272024083  -0.8150686827
H   -9.1699117300   1.4126990718   0.6632836876
H   -8.6842835949  -2.2494031245  -1.5449725248
H   -10.1508074682  -0.4931668126  -0.5867207729

--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 CONF5 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 CONF5 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 CONF5 octanol

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