%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF64 water 0 1 Cl 0.5675651710 -0.3379591318 2.0097355043 Cl -7.4368737002 -0.9930096507 1.0147356167 O 3.2251587492 -0.1409660106 0.7638974743 O 3.4791955792 0.6982822468 -1.2747978555 O -2.3982337119 -1.4267788183 -1.9426588984 N 3.6945910182 2.6497108816 0.7645201144 N 4.4406738839 3.3847159897 -0.0649585537 N 5.5235230400 3.0420651450 1.8711253736 C 2.6008930587 0.6631633263 -0.1895825551 C 3.9992081275 -1.1266367036 0.0836933998 C 2.4373391572 2.0799143062 0.3596912567 C 4.0760958837 -0.5853746064 -1.3529139779 C 1.2394288044 0.1067654591 -0.6056114410 C 3.3796427961 -2.5040567957 0.1779147965 C 0.2899768036 -0.3638856355 0.2991220146 C 0.8936438583 0.0701684610 -1.9540051182 C -0.9317877215 -0.8729574845 -0.1117022320 C -0.3217054501 -0.4224023272 -2.3933443350 C -1.2331199322 -0.8991027606 -1.4654455268 C 4.3576451130 2.4451141921 1.9031672252 C 5.5169296977 3.5975512552 0.6441950400 C -3.5534357202 -1.2984605415 -1.2113959933 C -4.3688941556 -2.4132365813 -1.1000360990 C -3.9298207639 -0.0853439041 -0.6502194331 C -5.5741518616 -2.3183524182 -0.4209891055 C -5.1273077041 0.0066763730 0.0397086445 C -5.9404649270 -1.1108852844 0.1508380413 H 4.9863852553 -1.1360965833 0.5509455550 H 1.7638572477 2.0748540125 1.2154178462 H 1.9946458823 2.7226861952 -0.3988539592 H 5.0987741012 -0.4710929083 -1.7099565154 H 3.5363146233 -1.2303042050 -2.0552484350 H 2.3937317184 -2.5385208150 -0.2878149942 H 3.2824491650 -2.8241727281 1.2152523500 H 4.0160659620 -3.2279944594 -0.3331495833 H 1.5914594618 0.4419779448 -2.6910562697 H -1.6304582518 -1.2485197518 0.6239675501 H -0.5565664331 -0.4388019684 -3.4491319055 H 3.9531146432 1.8814123965 2.7282765117 H 6.3360266169 4.1856036398 0.2609208582 H -4.0705338131 -3.3538959900 -1.5436293420 H -3.3040983227 0.7926020420 -0.7458568137 H -6.2121194755 -3.1870111108 -0.3347401948 H -5.4204007261 0.9499762360 0.4791099671 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RR CONF64 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum difenoconazole_RR CONF64 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF64 water 0 1