%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ipconazole_RSR CONF1 water 0 1 Cl 5.1252704896 0.3541186710 0.9562990660 O -1.3115069510 0.1511407290 1.1461605909 N -0.1602434681 -1.9562650833 -0.5360749485 N 0.6351927052 -1.8154989694 0.5310966334 N 1.8203248872 -2.5291316900 -1.2282537241 C -1.8255014328 -0.1475939252 -0.1299899617 C -3.3707304742 0.0954883090 -0.1263510535 C -1.2576901437 0.7832518957 -1.2575971762 C -3.5620001922 1.3813496335 -0.9306526089 C -2.5015904110 1.2629364145 -2.0102039073 C -4.0713754641 0.0813923128 1.2368985109 C -1.5662883239 -1.6207456046 -0.4846309093 C -0.4271692235 1.9677953317 -0.7409113817 C -5.5425013588 0.4617468692 1.0775219947 C -3.9836327479 -1.2744773654 1.9322762256 C 0.9618770503 1.5943479201 -0.2987048959 C 0.5636197395 -2.3691615801 -1.5747040733 C 1.3734870133 1.7062199053 1.0262400324 C 1.8833966514 1.1202167269 -1.2308058774 C 2.6516201500 1.3365906718 1.4208955246 C 3.1643781952 0.7474303035 -0.8587684867 C 1.8093825293 -2.1606430043 0.0639174895 C 3.5351832829 0.8522447022 0.4720323191 H -3.8224061089 -0.7117465104 -0.7210270675 H -0.6165297399 0.2141701024 -1.9379145032 H -3.3835014026 2.2618717663 -0.3040253630 H -4.5690231788 1.4751827831 -1.3376456069 H -2.8115085025 0.5099304982 -2.7405959592 H -2.3254886757 2.1877570320 -2.5622113925 H -3.6040112244 0.8325363915 1.8807857202 H -1.9805260712 -1.8429991225 -1.4672500630 H -2.0562530061 -2.2810045338 0.2317934663 H -0.9473578754 2.4948705856 0.0604956051 H -0.3389004745 2.6798552853 -1.5660570652 H -0.4246609613 -0.2294334576 1.2270800358 H -6.0547228624 -0.2165172462 0.3897899069 H -6.0606212611 0.4049708282 2.0367691901 H -5.6742025325 1.4762856170 0.7006338990 H -2.9590874547 -1.5677616145 2.1546841207 H -4.4330995933 -2.0589837735 1.3175996580 H -4.5256817319 -1.2568973230 2.8800103648 H 0.1369926507 -2.5540722214 -2.5479910413 H 0.6870450796 2.0866456644 1.7722074696 H 1.6017229253 1.0370847625 -2.2739631999 H 2.9479290474 1.4231749816 2.4576684122 H 3.8604329590 0.3758870004 -1.5983657849 H 2.6883929305 -2.1614143174 0.6884084430 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ipconazole_RSR CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF1/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 ipconazole_RSR CONF1 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ipconazole_RSR CONF1 water 0 1