%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF21/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_Z CONF21 octanol

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Cl  -0.8301084194  -1.2183837978  -2.6898759131
Cl  -4.4731338918   0.8864660124   0.6344776710
O    0.7006347982  -2.9032156700   0.6272815415
N    1.5999551468  -2.1114542346  -0.0166866385
N    1.9741751012   3.2585835936   0.7555800731
C    2.0400078042  -0.0323978857  -1.0772925778
C    1.1158248036  -1.0012469775  -0.3938292679
C   -0.2766281350  -0.5663601987  -0.1310313183
C    2.4202295318   1.0746130384  -0.1314647354
C   -1.2433493226  -0.5991802945  -1.1286204756
C   -0.6441961301  -0.0805281228   1.1195785440
C    3.4685562891   0.9219857810   0.7683872798
C    1.7091478037   2.2687183264  -0.0873123506
C   -2.5380030481  -0.1570052086  -0.9108130032
C   -1.9297988438   0.3696823963   1.3673911205
C   -2.8641215660   0.3268358623   0.3450592308
C    3.7615686288   1.9520844426   1.6457667240
C    2.9826068427   3.0987571682   1.6027557910
C    1.3323014391  -4.0889587140   1.0713589495
H    2.9306394559  -0.5656503064  -1.4117103289
H    1.5559286001   0.3815898750  -1.9645641433
H    0.0876507185  -0.0459997675   1.9157502069
H    4.0502731342   0.0076973457   0.7799591011
H    0.8847996095   2.4320247729  -0.7752444052
H   -3.2740166933  -0.1946565695  -1.7020019381
H   -2.1945215031   0.7477699091   2.3449004841
H    4.5759491395   1.8709910821   2.3528543866
H    3.1853626562   3.9225682436   2.2779194788
H    1.7425576397  -4.6673989394   0.2403690867
H    0.5599523227  -4.6781626365   1.5628100420
H    2.1284329121  -3.8810529584   1.7902945856

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF21/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 pyrifenox_Z CONF21 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF21/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 pyrifenox_Z CONF21 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF21/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read

Single Point pyrifenox_Z CONF21 octanol

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