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

Optimization Isoxathion CONF104 octanol

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S   -2.0044019681   0.8000124195   2.0661971625
P   -2.1683923750  -0.2106423165   0.4530922188
O   -1.0559034844  -1.3833514894   0.2118071182
O   -1.9935098930   0.5699507253  -0.9215354471
O   -3.4931070359  -1.0667863940   0.3880761748
O    2.2658387120  -1.6586273052  -0.3465139430
N    1.0025746690  -2.1583705499  -0.2871997350
C    2.2689988711  -0.3583786635  -0.0375725846
C    3.5441540541   0.3422273509  -0.0379685915
C    0.2580281388  -1.1523880745   0.0595565588
C    0.9981695116   0.0383743749   0.2346329778
C   -2.4684513540   1.9149007807  -1.1300985443
C   -3.8394840077  -1.9528376477  -0.7063238941
C    3.5925954771   1.6846268545   0.3427947355
C    4.7245588593  -0.3068567782  -0.4050818152
C    4.7991032729   2.3631443348   0.3567779446
C    5.9285357749   0.3788748549  -0.3885207584
C   -3.9727026090   1.9882604087  -1.2267203183
C   -5.3403037069  -1.9965820624  -0.8226818529
C    5.9711223307   1.7127274565  -0.0074915956
H    0.6516576710   1.0157084518   0.5233201778
H   -2.0914947692   2.5565580527  -0.3309030851
H   -2.0022029849   2.2299098745  -2.0620199227
H   -3.3908905943  -1.6053881229  -1.6384235105
H   -3.4330547764  -2.9389557184  -0.4792091829
H    2.6877833070   2.2033106925   0.6337391812
H    4.7137129791  -1.3463468360  -0.7052031836
H   -4.3595360670   1.3247724582  -2.0007167582
H   -4.4599742724   1.7493756559  -0.2807214571
H   -4.2580458298   3.0069030684  -1.4915694938
H   -5.8060333638  -2.3414327819   0.1008456388
H   -5.7532681109  -1.0208870067  -1.0798038884
H   -5.6132435408  -2.6953561247  -1.6141831688
H    4.8246294306   3.4028555553   0.6557936328
H    6.8378106649  -0.1336958586  -0.6740241537
H    6.9138326213   2.2441611518   0.0070131666

--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 Isoxathion CONF104 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 Isoxathion CONF104 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 Isoxathion CONF104 octanol

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