%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF205/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF205 water 0 1 Cl 1.5640294888 2.2409632835 1.1553413485 Cl 5.6604578196 -0.8586327864 -0.2523405892 O -0.9759419743 -1.0500209592 -0.6000284830 O -0.7996647702 0.4545684898 1.0284091033 N -2.0577395152 1.5175474076 -1.2609150808 N -2.5679610152 2.5199383143 -0.5399507666 N -4.2026976867 1.3902852588 -1.5824714084 C -0.3081118463 0.1230239810 -0.2304387795 C -1.4474651400 -1.7189760213 0.5731264787 C -1.0042918232 -0.7773770711 1.6964686452 C -2.9486232512 -1.9213547171 0.4756631498 C -0.6529927388 1.2109644831 -1.2491331088 C 1.2042860801 -0.1037805945 -0.2106192695 C -3.4901508695 -2.8311977498 1.5709255207 C 2.0986502401 0.7859727075 0.3836688411 C 1.7429181750 -1.2266576510 -0.8312523145 C -4.9925434832 -3.0370194886 1.4527855147 C 3.4670242867 0.5615330687 0.3781453539 C 3.1049212517 -1.4751208193 -0.8544485958 C -3.0425880415 0.8487183011 -1.8614172437 C 3.9569364967 -0.5742780321 -0.2419289456 C -3.8489241720 2.4026481722 -0.7683099840 H -0.9454502543 -2.6878949435 0.6570763184 H -1.7605845468 -0.6307423781 2.4671641363 H -0.0848743537 -1.1243115653 2.1784226365 H -3.1825883751 -2.3574590490 -0.5000259886 H -3.4514444731 -0.9492829236 0.5153880663 H -0.3548714094 0.8701230527 -2.2398475177 H -0.1095288029 2.1297042459 -1.0449075408 H -3.2588372853 -2.4150333893 2.5558972810 H -2.9829813045 -3.7990785745 1.5231876119 H 1.0846884230 -1.9348227136 -1.3134588725 H -5.3680040576 -3.6938565371 2.2378954953 H -5.5296791293 -2.0900628441 1.5300831858 H -5.2557459715 -3.4862977764 0.4934926063 H 4.1368491617 1.2661263316 0.8509887038 H 3.4874678822 -2.3598044487 -1.3433549322 H -2.8720008994 0.0016932313 -2.5054045271 H -4.5624536140 3.0858105617 -0.3353793970 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF205/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF205 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF205/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 propiconazole_RS CONF205 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF205/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RS CONF205 water 0 1