%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/CONF89/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization picoxystrobin CONF89 octanol 0 1 F -3.0649409291 -0.0728307120 1.1108536500 F -3.4792942747 1.5288770694 -0.2603396127 F -4.9143589061 -0.0524191251 0.0117392639 O 0.3791076327 -0.9327872713 -2.2117829119 O 4.4354729505 0.4731276625 0.5653944203 O 0.1346288938 2.0268469797 1.3111650880 O 4.1451307915 2.6873319234 0.6281446022 N -1.6191162296 -0.4230865179 -1.2074752479 C 1.2495178117 -0.8675464340 0.0753502056 C 1.8654693793 -0.1835657125 1.1295986597 C 1.0510366023 -0.1517334394 -1.2370368535 C 0.8855710559 -2.1978157564 0.2536183475 C 2.0962326776 -0.8406860760 2.3336893599 C 2.2909849605 1.2298796920 0.9791409749 C 1.1139975372 -2.8413980458 1.4618541080 C 1.7221425277 -2.1644773677 2.5071166848 C -0.9521414800 -1.0289109296 -2.1595965651 C 3.6925578305 1.5652178435 0.7133639743 C 1.4172022090 2.2465508693 1.0815366247 C -1.5683409609 -1.7975921439 -3.1570994263 C -2.9436059907 -0.5532597744 -1.1881151022 C -3.6606154302 -1.2874737043 -2.1026073685 C -2.9351761831 -1.9212538218 -3.1147029354 C -3.6084888253 0.2082894896 -0.0756013613 C 5.8243589206 0.6517621331 0.3036746905 C -0.7169258419 3.1681857006 1.3271459620 H 0.5301644209 0.7959788459 -1.0922783484 H 2.0219160159 0.0762470890 -1.6821662026 H 0.4248719133 -2.7578163170 -0.5495040629 H 2.5737232987 -0.3042024734 3.1447708671 H 0.8175014757 -3.8757379696 1.5806713534 H 1.9060997896 -2.6618980598 3.4506220349 H 1.7383295471 3.2804263217 0.9738278085 H -0.9778359795 -2.2745389297 -3.9276667205 H -4.7359151818 -1.3774209562 -2.0579958765 H -3.4507388040 -2.5071200410 -3.8637221189 H 5.9931878195 1.1672919133 -0.6425111275 H 6.3201430382 1.2000608448 1.1053434306 H 6.2473514473 -0.3477640719 0.2428730537 H -0.7560875323 3.6439964360 0.3457697978 H -0.3870570883 3.8956005103 2.0712814596 H -1.7094512477 2.8165413517 1.5944235022 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/CONF89/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 picoxystrobin CONF89 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/CONF89/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 picoxystrobin CONF89 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/CONF89/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point picoxystrobin CONF89 octanol 0 1