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

Optimization desmedipham CONF16 octanol

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O    1.0186930679   1.7001060111  -0.5526319735
O   -4.7902158633  -1.3534768303   0.3308329471
O    1.4003496398   0.2797676748   1.1609687966
O   -2.6881388171  -1.4475874184  -0.4722160086
N   -3.5745911963   0.4731745871   0.4009924593
N    2.8865802349   0.5456260989  -0.5626791524
C   -2.5157900780   1.3744292766   0.3155314144
C   -0.2476493168   2.0098676121  -0.1010218001
C   -1.2270364259   1.0286312210  -0.0836110921
C   -2.7893588336   2.6990248009   0.6709297753
C   -0.4995449995   3.3210656080   0.2524149277
C   -1.7924868156   3.6545340463   0.6334137149
C    3.9028448699  -0.3670167090  -0.2629901633
C    3.8357858055  -1.3156769171   0.7567007196
C    5.0388189516  -0.3189879558  -1.0741651043
C    1.7457176949   0.7798138076   0.1209326794
C   -3.6002107966  -0.8359528544   0.0361973029
C    4.8949081452  -2.1944519005   0.9434916077
C    6.0847260323  -1.2027298354  -0.8761248575
C    6.0211142831  -2.1502985297   0.1368162168
C   -5.0377271440  -2.7196886823  -0.0328365900
C   -5.4237704590  -2.8621390531  -1.4864009666
H   -0.9844228427   0.0218421359  -0.3833798711
H   -3.7907847889   2.9794397240   0.9745781784
H    0.2868770972   4.0632874708   0.2231370988
H   -2.0248326389   4.6747521654   0.9081053830
H   -4.4306566939   0.8450644169   0.7860956298
H    3.0243040125   1.0908442571  -1.4016306710
H    2.9750467534  -1.3869799555   1.4016257318
H    5.1013230909   0.4156848190  -1.8687619297
H    4.8265525885  -2.9283125618   1.7363146733
H    6.9526853632  -1.1470659436  -1.5201459947
H    6.8368629319  -2.8435812906   0.2927968667
H   -5.8591707779  -3.0261316268   0.6129555486
H   -4.1740240538  -3.3392326801   0.2124242603
H   -6.2968847535  -2.2549196901  -1.7273969680
H   -5.6790199768  -3.9037310634  -1.6857475233
H   -4.6113136006  -2.5871016928  -2.1584603895

--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 desmedipham CONF16 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 desmedipham CONF16 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 desmedipham CONF16 octanol

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