%chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF95/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenbuconazole CONF95 water 0 1 Cl 5.0609841282 -0.1482244697 3.8410851809 N -3.2531744836 0.8544822509 0.4320892485 N -4.3344640926 0.0734569863 0.5236050867 N -3.7404454582 0.8329349209 2.5503552555 N -2.4936844478 -2.3788053527 -0.9400980422 C -1.4739243039 0.0211648019 -1.1314361465 C -0.3351592005 0.0921393095 -0.0894901281 C -2.5790002720 1.0633989986 -0.8237591858 C -0.9627965699 0.2959147755 -2.5423145164 C 0.8277525563 -0.8550262532 -0.3785242672 C 1.9024461389 -0.7045036178 0.6604064387 C -2.0596427442 -1.3182101595 -1.0472454268 C -1.1988854974 -0.5709032925 -3.6028074116 C -0.2441096354 1.4667506171 -2.7793492947 C 2.9655611982 0.1720045023 0.4643196697 C 1.8358321927 -1.4036405514 1.8625035290 C -0.7171320033 -0.2810860731 -4.8731618942 C 0.2352887204 1.7559117908 -4.0472916436 C -2.9124772445 1.2929237876 1.6461167249 C 0.0031445221 0.8807172634 -5.1000129888 C 3.9413230451 0.3494442968 1.4342716732 C 2.8004064080 -1.2399091358 2.8452001089 C -4.5852962261 0.0952688235 1.8054813851 C 3.8475237308 -0.3605172006 2.6201802269 H -0.7379840401 -0.1301495627 0.9012517536 H 0.0270041771 1.1218168766 -0.0527440057 H -2.1278880034 2.0547045062 -0.8094723221 H -3.3293429324 1.0526867819 -1.6111408648 H 1.2412017956 -0.6488394062 -1.3674077065 H 0.4723323772 -1.8884833162 -0.3938469631 H -1.7571402973 -1.4865887104 -3.4576390141 H -0.0422320486 2.1656309278 -1.9771113728 H 3.0429265882 0.7271808637 -0.4627026698 H 1.0202719379 -2.0941381659 2.0405400724 H -0.9070647563 -0.9723755569 -5.6832628318 H 0.7946382742 2.6673306643 -4.2103447849 H -2.0762945855 1.9513131455 1.8198636449 H 0.3822066628 1.1037327915 -6.0882985341 H 4.7628665291 1.0311055059 1.2615211416 H 2.7332431432 -1.7945188773 3.7710602968 H -5.4221289794 -0.4418872233 2.2226890496 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF95/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fenbuconazole CONF95 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF95/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 fenbuconazole CONF95 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF95/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenbuconazole CONF95 water 0 1