%chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flusilazole CONF5 water 0 1 Si 0.4369761457 0.7944754353 0.6819029490 F 5.8506115522 -1.4436829985 -0.5872231609 F -3.9194738935 -3.2074691814 -0.2422329808 N -1.3808233855 2.3338718314 -0.7022059734 N -2.1023820758 2.7711412683 0.3308317762 N -3.4496765274 2.0887949549 -1.3276018383 C 0.0515610082 2.1609891213 -0.6019728559 C 2.1230180499 0.0846263992 0.2636653686 C -0.8921556995 -0.5025291822 0.4348895405 C 0.4091751305 1.4825583843 2.4210680124 C 3.1296030487 0.8921550469 -0.2720945014 C -0.9012563655 -1.3028449732 -0.7108187762 C 2.4245054826 -1.2580591584 0.5042846087 C -1.9473802172 -0.6422127458 1.3372855848 C 4.3899257256 0.3892260603 -0.5619740027 C -1.9147186571 -2.2185482779 -0.9500676038 C 3.6769922368 -1.7848748749 0.2230073985 C -2.9735207407 -1.5513047486 1.1205732597 C -2.1923115798 1.9155986660 -1.6688811034 C 4.6367588395 -0.9453802373 -0.3072741463 C -2.9340685101 -2.3224936561 -0.0232934319 C -3.3308307917 2.6079683356 -0.0955739753 H 0.5147194654 3.1187260974 -0.3601239977 H 0.4168163791 1.8729325322 -1.5884296855 H -0.5457256173 1.9510882064 2.6603041048 H 0.6011226377 0.7031391784 3.1604568161 H 1.1844765995 2.2422811582 2.5382736021 H 2.9446119277 1.9403105809 -0.4767145386 H -0.1029241696 -1.2240635875 -1.4399858032 H 1.6731108840 -1.9215751993 0.9155317942 H -1.9830785971 -0.0392931036 2.2361698962 H 5.1618171752 1.0222507476 -0.9792907139 H -1.9114087663 -2.8379437985 -1.8373357324 H 3.8994328705 -2.8271234317 0.4103643992 H -3.7853228197 -1.6567731744 1.8282349990 H -1.8318473236 1.5104394390 -2.6008965730 H -4.1779414141 2.8870054659 0.5114884894 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF5/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 CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF5/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 CONF5 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flusilazole CONF5 water 0 1