%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/octanol/CONF20/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization trifloxystrobin CONF20 octanol 0 1 F 4.9139475462 -2.2234792893 0.9367720368 F 3.8308010216 -1.3663754484 2.5837053791 F 2.7863284556 -2.5004522580 1.0875493829 O -1.3830967835 2.0495030588 0.4736563304 O -3.1287730651 1.4589457470 -2.5683448158 O -0.4160364307 -1.1441133996 -1.3954827315 O -4.3721070533 1.0126475692 -0.7678468346 N -0.1142217197 1.5574629657 0.5726783241 N -1.3643440761 -0.3004605341 -1.8354885261 C -2.3406372817 0.0570642456 1.5273103511 C -2.4160674712 -0.6922066002 0.3492435160 C -2.1617771684 1.5524351710 1.5435361171 C 2.0225875158 1.3403339621 -0.3016059194 C -2.4631205800 -0.5992077199 2.7477936826 C 3.5468480111 -0.3580857252 0.4803272792 C 2.2647424014 0.1642667064 0.4064711587 C -2.6065915616 -2.0708222330 0.4198392649 C 0.6530227086 1.8940426312 -0.3860650612 C 3.0907944996 1.9779333507 -0.9294428693 C -2.2891254103 -0.0727843893 -0.9902179160 C -2.6698805436 -1.9679357260 2.8117949287 C -2.7415052099 -2.7087157088 1.6416557373 C 4.6107750164 0.2899606833 -0.1366530292 C 4.3730445821 1.4590955913 -0.8401541984 C 3.7716494063 -1.6117836327 1.2661187644 C 0.2872741564 2.7791689291 -1.5340720836 C -3.3719174365 0.8535677976 -1.4237383683 C -4.1347000355 2.3446781431 -3.0638447731 C 0.5745034276 -1.3373618274 -2.3946036957 H -1.7299275012 1.8600119185 2.5008131791 H -3.1259723827 2.0560013707 1.4486665651 H -2.3892475294 -0.0262706169 3.6646921626 H 1.4355554430 -0.3426128202 0.8825964510 H -2.6682161496 -2.6495007732 -0.4931915391 H 2.9319699588 2.8927268282 -1.4854993940 H -2.7644459179 -2.4552805466 3.7736101207 H -2.8950173710 -3.7792231344 1.6779254195 H 5.6164863939 -0.1043938389 -0.0827257934 H 5.1947916725 1.9693384748 -1.3244071652 H -0.7760652361 2.7509773094 -1.7562745732 H 0.5458878114 3.8176359377 -1.3132965844 H 0.8274204183 2.4927280733 -2.4347599460 H -5.0698437771 1.8179223560 -3.2553433732 H -4.3166095786 3.1688390563 -2.3740007932 H -3.7474258024 2.7388757953 -3.9993512177 H 1.3267223689 -1.9869248073 -1.9519336686 H 0.1573633333 -1.8244568056 -3.2784844431 H 1.0412929318 -0.3952425515 -2.6876014700 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/octanol/CONF20/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 trifloxystrobin CONF20 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/octanol/CONF20/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 trifloxystrobin CONF20 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/octanol/CONF20/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point trifloxystrobin CONF20 octanol 0 1