%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/water/CONF198/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization azoxystrobin_Z CONF198 water 0 1 O 2.0107161355 1.7107737788 0.8871965663 O -2.1798269995 0.9230118022 -1.1362334227 O 1.7148290429 -1.8623764834 2.1088665913 O 1.0139630127 -2.9454605833 -0.2416734168 O 3.5409614085 -0.5840239297 2.0053473170 N 0.1235648608 1.7608062116 2.0647565802 N -2.0047030510 1.3780970121 1.1095374106 N -2.2059056837 -2.2628686415 0.3137508489 C 2.9483363972 0.1506381445 -0.6827483329 C 2.7456954224 1.4646122761 -0.2589506797 C 2.3206612200 -0.9857451179 0.0227984536 C 3.7283034316 -0.0368813896 -1.8227131536 C 3.2926304661 2.5475323853 -0.9206139753 C 4.2768615980 1.0382884505 -2.5068028278 C 4.0653799033 2.3313312551 -2.0528870397 C 0.6769199917 1.5894744007 0.8713832978 C 2.5971989904 -1.1171652287 1.4597066150 C 1.5884901736 -1.8528972796 -0.7088312747 C -0.0576559479 1.3147231399 -0.2684760839 C -1.4222515297 1.2110237737 -0.0600173612 C -3.5236799650 0.6882528897 -0.9738105835 C -3.9527251184 -0.5378000531 -0.4660333516 C -4.4366495091 1.6356001483 -1.3871441371 C -5.3158227301 -0.8113484980 -0.3725208116 C -5.7931737658 1.3529391738 -1.2957993552 C -6.2332336752 0.1376309613 -0.7890419977 C -1.1878123777 1.6489092077 2.1166933661 C 1.9159452216 -2.0499930467 3.5096704740 C 0.4030957163 -3.7930477187 -1.2148736981 C -2.9896217918 -1.4940514343 -0.0391945440 H 3.9158757584 -1.0457457092 -2.1678851389 H 3.1124085437 3.5498868567 -0.5540413870 H 4.8809473589 0.8624120016 -3.3866317657 H 4.4965494421 3.1739635977 -2.5762122642 H 1.4642922097 -1.6591863278 -1.7729236993 H 0.3777377528 1.1791458017 -1.2479544091 H -4.0908497091 2.5816426495 -1.7816139518 H -5.6438938692 -1.7621304202 0.0243478158 H -6.5107487599 2.0938270181 -1.6207609953 H -7.2912715650 -0.0723812430 -0.7197568466 H -1.6493323084 1.7931263417 3.0855432584 H 1.8771137738 -1.1027430066 4.0473786470 H 1.0990712457 -2.6831394237 3.8436495008 H 2.8628906671 -2.5476352790 3.7177045230 H -0.3632595750 -3.2612072026 -1.7776394878 H -0.0559197514 -4.6135926703 -0.6723190181 H 1.1496870588 -4.1907314741 -1.9022919048 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/water/CONF198/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction azoxystrobin_Z CONF198 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/water/CONF198/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 azoxystrobin_Z CONF198 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/water/CONF198/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point azoxystrobin_Z CONF198 water 0 1