%chk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/water/CONF199/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flupoxam CONF199 water 0 1 Cl 1.2490744036 -4.5277595450 -0.5045741995 F 4.0966128466 0.7400805468 2.0740398460 F 4.3527425134 -0.6398727862 0.4185012390 F 3.7726930929 2.8028239010 0.3849361360 F 3.8039172691 1.4926803815 -1.3296558375 F 5.5441605382 1.6659598205 -0.0728778347 O 1.8144209299 -0.7166772653 1.6704824101 O -6.6880487166 1.7006444997 0.7198486514 N -2.8686841170 -0.3456910334 -0.0744201899 N -4.1230818456 -0.6874391945 0.2011335064 N -3.9300650817 1.5379353294 0.1180769345 N -6.8258718300 -0.5584463013 0.7464343809 C -1.8673337542 -1.3395268569 -0.1940518482 C 0.3192696538 -2.1536109220 0.3971526250 C -0.6788731062 -1.1951144113 0.5034779528 C 1.6308518500 -2.0046895441 1.1270364146 C -2.7592994004 1.0011346805 -0.1317910202 C -2.1046234489 -2.4492268453 -0.9870266699 C 0.0594381864 -3.2748683534 -0.3865745115 C 2.1921160475 0.2801032019 0.7534928937 C -1.5398258333 1.7379569128 -0.4671334838 C -1.1332830906 -3.4305785975 -1.0725983617 C 3.6982367242 0.4814134028 0.8074360603 C -4.7236583237 0.4697234182 0.3099001245 C -1.1781077050 2.8382744704 0.3065055644 C -0.7653283739 1.3826787752 -1.5704719312 C 4.2154771276 1.6339790308 -0.0712060127 C -0.0494711390 3.5746980354 -0.0193121830 C 0.3590222632 2.1261656828 -1.8943013199 C 0.7192912239 3.2215407582 -1.1202032543 C -6.1717279986 0.5954874739 0.6121233207 H -0.5334186875 -0.3354878623 1.1438871930 H 1.6631588966 -2.6995472801 1.9696216097 H 2.4518179437 -2.2810359604 0.4605134681 H -3.0303482440 -2.5547650826 -1.5354813629 H 1.8883406834 0.0491816047 -0.2717250108 H 1.6970951560 1.2115065461 1.0386726030 H -1.3043619433 -4.3077965275 -1.6809741629 H -1.7744440217 3.1129395727 1.1666199847 H -1.0483193354 0.5415024747 -2.1905208121 H 0.2285763093 4.4255904804 0.5880671204 H 0.9498362054 1.8533980358 -2.7583957120 H 1.5938286578 3.8031990831 -1.3789123452 H -6.3610888884 -1.4459162647 0.6463243373 H -7.8132805498 -0.5561402103 0.9487165986 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/water/CONF199/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flupoxam CONF199 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/water/CONF199/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 flupoxam CONF199 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/water/CONF199/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flupoxam CONF199 water 0 1