%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF64 water 0 1 Cl 0.1138676632 -0.8020036966 1.9825231385 Cl -7.3853755739 2.4133800463 0.9305769707 O 3.4102321589 -0.1809478638 -1.0557715345 O 2.8011100778 0.1710275217 1.0629458058 O -2.7778265237 0.3269954099 -2.0229409496 N 4.0631637130 -2.3478454309 0.6082015348 N 4.9885263487 -2.7426756073 -0.2704229053 N 5.9043271099 -2.4554329426 1.7584296883 C 2.4958266413 -0.5792747477 -0.0736541383 C 4.0006644797 1.0687347436 -0.6844935548 C 2.7072895415 -2.0665059544 0.2166002561 C 3.2314807217 1.4325450064 0.5824950042 C 1.0627054536 -0.3287905127 -0.5417535907 C 5.4888339195 0.9012441421 -0.4717667358 C -0.0453131468 -0.4088863006 0.3001700655 C 0.8131849791 -0.0137360618 -1.8748014117 C -1.3379699856 -0.1918996350 -0.1526636019 C -0.4614183624 0.2303652214 -2.3509881194 C -1.5395508806 0.1381457070 -1.4849410307 C 4.6262151372 -2.1677386197 1.8034949473 C 6.0669166853 -2.7952066203 0.4653882675 C -3.8149974366 0.8131224208 -1.2683708730 C -5.0584365340 0.2309936714 -1.4601272890 C -3.6634992747 1.8896003752 -0.4045797565 C -6.1638419785 0.7281652143 -0.7882711271 C -4.7659419315 2.3774542923 0.2789148392 C -6.0081096648 1.7947768525 0.0820314488 H 3.8144131101 1.7951248118 -1.4791794981 H 2.4810140517 -2.6497991291 -0.6737150030 H 2.0384492013 -2.4037452938 1.0058271291 H 3.8482079789 1.9067635020 1.3451048022 H 2.3782593060 2.0852656400 0.3680841107 H 5.9691614712 0.4809794095 -1.3553518420 H 5.9440046061 1.8731712441 -0.2785366147 H 5.7052188325 0.2530114682 0.3788217301 H 1.6393640600 0.0550772665 -2.5672394540 H -2.1684558090 -0.2859504309 0.5340807747 H -0.6173999478 0.4835450556 -3.3910759171 H 4.0731002241 -1.8584504940 2.6754324914 H 7.0159776894 -3.0983027470 0.0522135852 H -5.1690263999 -0.6041994625 -2.1388172155 H -2.7012528760 2.3631991925 -0.2603716767 H -7.1337464636 0.2762583873 -0.9426256643 H -4.6493085785 3.2158249478 0.9514408770 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RS CONF64 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF64/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 difenoconazole_RS CONF64 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RS CONF64 water 0 1