%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF29/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_E CONF29 octanol

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Cl   0.0952842100  -1.1743675191   2.8529471314
Cl  -4.5380272460  -1.4682989326   0.1793937998
O    3.4083415707  -1.0511344108  -0.5277079472
N    2.0959763561  -1.3939196182  -0.4338289331
N    1.8391495608   3.1474523293  -2.2734061654
C    1.8251285668   0.8140668710   0.6782021864
C    1.3779119480  -0.5258880663   0.1517625280
C   -0.0750423871  -0.8184727044   0.1768453056
C    1.3893277619   1.8898517241  -0.2808941880
C   -0.7676553252  -1.0703020439   1.3569561992
C   -0.8028634484  -0.7941265106  -1.0089849779
C    0.1672934695   2.5368498574  -0.1474748955
C    2.1806540064   2.2377462536  -1.3714373675
C   -2.1376735512  -1.2737498087   1.3740406711
C   -2.1721912966  -0.9974112638  -1.0249980135
C   -2.8269672169  -1.2277001611   0.1733435565
C   -0.2013418629   3.4876057354  -1.0851074805
C    0.6686565178   3.7574193036  -2.1292254220
C    4.1374788732  -2.1009596644  -1.1358139514
H    1.3702053182   0.9922789760   1.6533275520
H    2.9039046248   0.8414472048   0.8226016362
H   -0.2875909017  -0.6013269318  -1.9407072693
H   -0.4887193060   2.3076569516   0.6840830758
H    3.1426380850   1.7545152282  -1.5145503078
H   -2.6530174994  -1.4710494944   2.3036353884
H   -2.7158790894  -0.9682434606  -1.9590408438
H   -1.1435363601   4.0127570597  -1.0087883554
H    0.4097161497   4.4961047952  -2.8795444852
H    3.7753623532  -2.3155065254  -2.1439296533
H    4.1037717230  -3.0165440296  -0.5407858919
H    5.1690070271  -1.7589334712  -1.1969652972

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF29/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_E CONF29 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF29/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_E CONF29 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF29/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_E CONF29 octanol

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