%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF25/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_E CONF25 octanol

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Cl   0.2368003412  -0.0138895189   2.3498381591
Cl  -4.3557330463  -1.1141960619  -0.1837338632
O    3.6253968671  -1.7247148483  -0.0141912696
N    2.2764548159  -1.8800406847   0.1112255010
N   -0.4903308493   2.8394052389  -1.7219952489
C    2.2361762259   0.4449261593  -0.7274767035
C    1.6263350532  -0.8428201587  -0.2216972932
C    0.1482708766  -0.9650489315  -0.1731624917
C    1.2951237577   1.6134336588  -0.6864121280
C   -0.5871065269  -0.5664615738   0.9369247483
C   -0.5468302242  -1.4293984991  -1.2839550821
C    1.2849652336   2.5027904446   0.3797001429
C    0.3836365285   1.8437316692  -1.7128437553
C   -1.9717244352  -0.6078709470   0.9497469477
C   -1.9301168924  -1.4854015414  -1.3003972091
C   -2.6285052363  -1.0652725079  -0.1804934785
C    0.3771083176   3.5495087709   0.3830386021
C   -0.4939657649   3.6710371342  -0.6865411146
C    4.2938583299  -2.8769748234   0.4617093755
H    3.1389365269   0.6709413162  -0.1567539177
H    2.5701068409   0.2711069990  -1.7563777676
H    0.0042207249  -1.7469387988  -2.1596479167
H    1.9824301584   2.3819620224   1.1990517871
H    0.3668810431   1.1857142592  -2.5767223630
H   -2.5243729885  -0.2919356159   1.8236442538
H   -2.4511125748  -1.8468552102  -2.1759397668
H    0.3437920346   4.2582973927   1.1991944430
H   -1.2195893307   4.4761436374  -0.7139556576
H    4.1123618882  -3.0421157705   1.5263428202
H    5.3567791081  -2.6958909907   0.3104202558
H    4.0057555061  -3.7724369413  -0.0937577531

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF25/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 CONF25 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF25/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 CONF25 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF25/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 CONF25 octanol

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