%chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flusilazole CONF2 water 0 1 Si -0.6098546862 0.4184184166 0.8241924541 F 4.7845825586 -0.2473011446 -1.6879913533 F -3.7160521033 -4.7038896084 0.9831535927 N -0.5250449900 2.6445498997 -0.7892109231 N -0.0069880466 3.5269600090 0.0669930847 N 1.0435352294 3.6517634039 -1.9108724325 C -1.4794376019 1.6451110315 -0.3596617103 C 1.0915855068 0.1495007181 0.0841360255 C -1.5812314073 -1.1863007410 0.8285395115 C -0.4885128205 1.1274333339 2.5519914864 C 2.1972586308 0.8587719554 0.5570438430 C -0.9565803811 -2.3970583011 1.1393892059 C 1.2765684568 -0.6914002349 -1.0164151352 C -2.9542517511 -1.2088802069 0.5723285706 C 3.4468032587 0.7359664080 -0.0334524531 C -1.6646730709 -3.5886349074 1.1942954424 C 2.5164026593 -0.8340376616 -1.6221477151 C -3.6850130887 -2.3878277648 0.6216887518 C 0.1205173386 2.7166116802 -1.9497611535 C 3.5788241462 -0.1126743413 -1.1137900297 C -3.0206579430 -3.5573122538 0.9333682650 C 0.9226568585 4.1055975885 -0.6533989843 H -1.8371471900 1.1307010259 -1.2525258163 H -2.3409574411 2.1413563906 0.0888497040 H 0.0883758617 0.4726154102 3.2074509331 H -0.0209863847 2.1122527172 2.5592310560 H -1.4832527339 1.2350929160 2.9884268106 H 2.0990129474 1.5245902789 1.4052365153 H 0.1074861378 -2.4268218861 1.3422870090 H 0.4443439063 -1.2577464714 -1.4181280456 H -3.4842988576 -0.2964051774 0.3258304182 H 4.2986525954 1.2876734575 0.3418024337 H -1.1712058986 -4.5211790871 1.4344440919 H 2.6533853161 -1.4928224201 -2.4695496133 H -4.7481406590 -2.3948243760 0.4205569173 H -0.1199061971 2.0878887131 -2.7920490885 H 1.5320933004 4.8994952959 -0.2505284645 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flusilazole CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF2/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 flusilazole CONF2 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flusilazole CONF2 water 0 1