%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyrisoxazole_RS CONF28 octanol 0 1 Cl -5.0454667777 -2.1146048346 -0.3787730166 O 1.6713311811 -1.5760867990 -0.5031271125 N 1.8402549676 -0.2097949221 -0.8651005914 N 0.4129613277 3.6267200667 -0.5555683295 C 2.1993560344 0.4502352263 0.4030937342 C 1.1809235520 -0.2194384970 1.3495234539 C 0.8618265109 -1.5591134672 0.6511619338 C 1.9213922968 1.9325537813 0.2449354689 C 3.6241650473 0.1585158754 0.8723418618 C -0.6074252572 -1.7155258165 0.3465143415 C 2.8242335209 -0.1701931481 -1.9178873332 C 2.7594089433 2.9226766356 0.7379431694 C 0.7558001740 2.3578285263 -0.3964246601 C -1.1579211574 -1.3650871163 -0.8816561166 C -1.4511094271 -2.2010453487 1.3407457753 C 2.4088564137 4.2566938626 0.5791925780 C -2.5215059348 -1.4857000885 -1.1088048737 C -2.8155177292 -2.3262255756 1.1305538885 C 1.2285394858 4.5591796286 -0.0737198763 C -3.3407701460 -1.9637852012 -0.0992262177 H 1.5999185304 -0.3655376906 2.3445332349 H 0.2817990052 0.3853067105 1.4635555000 H 1.1852420169 -2.4040825000 1.2644047328 H 4.3808487420 0.6107330254 0.2300017287 H 3.8091628972 -0.9160839284 0.9008312651 H 3.7830175393 0.5341685486 1.8831525722 H 3.7681888879 -0.6708739546 -1.6764352650 H 3.0354399561 0.8732139474 -2.1513386386 H 2.4124824952 -0.6271865269 -2.8180001209 H 3.6811298676 2.6755619594 1.2471420433 H 0.0687015321 1.6243322640 -0.8029445699 H -0.5330304354 -0.9825009832 -1.6768803243 H -1.0434062757 -2.4925673211 2.3018878665 H 3.0432503324 5.0466675954 0.9575095581 H -2.9359379354 -1.2067939999 -2.0683379367 H -3.4548695598 -2.7073351468 1.9153500047 H 0.9257909101 5.5907231089 -0.2145594320 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF28/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 pyrisoxazole_RS CONF28 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF28/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 pyrisoxazole_RS CONF28 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pyrisoxazole_RS CONF28 octanol 0 1