%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_cis CONF1 water 0 1 Cl 4.9898227009 0.3241458010 -0.5136020801 O -1.4929286595 0.2586090937 -1.5148855002 N -0.4452787817 -1.9308572238 0.1369681334 N 0.4577944872 -1.6989079624 -0.8229364136 N 1.4479524729 -2.6023373273 0.9689609455 C -2.0971043201 -0.1158523411 -0.2985978612 C -3.6308881800 0.1467981811 -0.3974069082 C -1.6298327257 0.7147589316 0.9491862692 C -4.0228351185 0.2980738065 1.0739896173 C -2.9187601063 1.1644244514 1.6617047362 C -1.8444671945 -1.6161348009 -0.0529158879 C -0.7066782207 1.9004024370 0.6490455129 C -4.4260466854 -0.9530776275 -1.0944589448 C -3.8989326567 1.4597104801 -1.1432047002 C 0.7158459852 1.5249389997 0.3395324773 C 0.1626544968 -2.4580106516 1.1976368644 C 1.5155245089 0.9588946634 1.3308149982 C 1.2794273728 1.7316704687 -0.9158060666 C 2.8286934213 0.5966877753 1.0826464791 C 2.5931763778 1.3748370950 -1.1861892770 C 1.5749236261 -2.1073018722 -0.2738931707 C 3.3556065715 0.8048613571 -0.1817820672 H -1.0890847367 0.0512102397 1.6313297654 H -4.0401937303 -0.6811358051 1.5626752697 H -5.0194662069 0.7269573357 1.1950808756 H -3.1185838159 2.2188036755 1.4552065511 H -2.8349731342 1.0709541137 2.7449376995 H -2.2032388067 -2.2059013618 -0.8963943242 H -2.3669810523 -1.9607882705 0.8383681428 H -0.7041343529 2.5370934398 1.5388867370 H -1.1204718760 2.5101944303 -0.1558226855 H -5.4702352283 -0.6489504344 -1.1909024154 H -4.0531313546 -1.1475164463 -2.1022803923 H -4.4236128705 -1.8954371756 -0.5449476763 H -3.3002032186 2.2989331277 -0.7890671581 H -3.7183172393 1.3592229534 -2.2133767891 H -4.9474440035 1.7378931325 -1.0188056609 H -0.5959371864 -0.1058180627 -1.5456372537 H -0.3652119079 -2.7332715226 2.0968495237 H 1.1085311014 0.7938195389 2.3216156308 H 0.6883026532 2.1801623473 -1.7046416054 H 3.4291653031 0.1534635552 1.8652823725 H 3.0103974250 1.5378319797 -2.1707204528 H 2.5138912048 -2.0620287295 -0.8020244734 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/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 metconazole_cis CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/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 metconazole_cis CONF1 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/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 metconazole_cis CONF1 water 0 1