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

Optimization desmedipham CONF19 octanol

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O    1.1178074033   0.1165403799   0.8109604743
O   -5.5364166896  -1.2159564857  -0.0908477775
O    2.2274321457   0.7199159801  -1.0656934073
O   -5.2756914008   0.9848403408  -0.4671305574
N   -3.5079252916  -0.3841317547   0.0366799032
N    3.2624880693  -0.3327739553   0.6869528908
C   -2.4246747675   0.4928160454   0.0594004540
C   -0.0540592374   0.7275410491   0.4185021464
C   -1.1783145085  -0.0715648717   0.3470722907
C   -2.5086005242   1.8649878533  -0.1755148622
C   -0.1207569581   2.0940181876   0.1953074529
C   -1.3581963791   2.6379410130  -0.1046648329
C    4.5947700652  -0.4440949830   0.2733745439
C    5.4434601503  -1.1677871668   1.1147889225
C    5.1143541453   0.1243326042  -0.8889833869
C    2.2200595585   0.2203139759   0.0301474605
C   -4.8176784368  -0.1026822977  -0.1995158613
C    6.7829128761  -1.3211565598   0.8045209945
C    6.4615238805  -0.0397586542  -1.1866638782
C    7.3041697291  -0.7573823230  -0.3524561801
C   -6.9530424985  -1.1117531539  -0.3040542728
C   -7.5449098893  -2.4848554821  -0.1136412984
H   -1.0881394905  -1.1354510719   0.5340331147
H   -3.4478823818   2.3410085077  -0.4027425644
H    0.7547138661   2.7244610128   0.2679779198
H   -1.4367100770   3.7023590150  -0.2827338065
H   -3.2937306434  -1.3486569579   0.2445602782
H    3.0582149966  -0.7230159416   1.5960837379
H    5.0502768272  -1.6137619338   2.0210961258
H    4.4936892519   0.6939274379  -1.5618182368
H    7.4197248627  -1.8855874651   1.4733559548
H    6.8527366755   0.4091835728  -2.0907003561
H    8.3514802046  -0.8750233226  -0.5973375104
H   -7.1488263835  -0.7405728849  -1.3121159263
H   -7.3828104860  -0.4034088346   0.4071719292
H   -8.6229018904  -2.4306338241  -0.2668486679
H   -7.3720299657  -2.8634598764   0.8942257310
H   -7.1436514852  -3.2022070673  -0.8300998291

--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 CONF19 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 CONF19 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 CONF19 octanol

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