%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/CONF298/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization penthiopyrad_2 CONF298 water 0 1 S 3.6408502489 0.5722243662 2.5883967056 F -2.7626765024 2.3799867063 -1.5446516347 F -1.2699735879 1.3143097810 -2.6750251847 F -3.3498086677 1.1191283038 -3.1793191020 O -0.4830069631 1.6226403831 0.1267258113 N 0.0091823935 -0.1938343995 1.3827450820 N -3.4036883629 -1.7593277653 -0.5225929770 N -3.5437917554 -0.8536153321 -1.4784905256 C 2.7130646026 -1.6295304306 1.1115905375 C 3.3129484941 -1.3768968452 -0.2811667395 C 2.4066511048 -0.6568112694 -1.2799170541 C 2.4013114882 -0.3400680043 1.8120558493 C 3.6432541598 -2.5158437972 1.9367933221 C 3.2088539076 -0.2375197970 -2.5069421669 C 1.2225478496 -1.5192415516 -1.7041251904 C 1.2076365946 0.3210256671 1.9075534893 C 1.2950025928 1.5673713320 2.5936880713 C 2.5584755243 1.8334663296 3.0081678460 C -0.7308923457 0.4764907635 0.4661353640 C -1.8647631250 -0.2686703709 -0.0969542527 C -2.6265496418 0.0565398032 -1.2369547509 C -2.4150068841 -1.4618018017 0.3266332710 C -2.4990196491 1.2211143859 -2.1555984107 C -4.2725626669 -2.9163270664 -0.4620240864 H 1.7732659693 -2.1771322888 0.9915210968 H 3.6077304028 -2.3434395680 -0.7053559111 H 4.2395298222 -0.8059602332 -0.1560203950 H 2.0242511584 0.2547985349 -0.8080740667 H 3.7685432221 -3.4844970707 1.4523479297 H 4.6381572385 -2.0766530602 2.0402001040 H 3.2477065993 -2.6915860411 2.9372150617 H 2.5797100566 0.2740750645 -3.2377644613 H 4.0228096573 0.4398369156 -2.2423031742 H 3.6492980379 -1.1053074125 -3.0044225648 H 0.5364351655 -0.9593041525 -2.3419985123 H 1.5619270934 -2.3912625295 -2.2690024301 H 0.6411708242 -1.8899134000 -0.8593342811 H 0.4528617505 2.2181937614 2.7765175595 H -0.1620539372 -1.1778956871 1.5185329220 H 2.9078452627 2.6947310561 3.5560970605 H -2.1858680338 -2.1008495606 1.1650489196 H -4.9355239516 -2.8946386966 -1.3199215566 H -4.8650144546 -2.8962705102 0.4491784740 H -3.6827541706 -3.8287762500 -0.4891772458 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/CONF298/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction penthiopyrad_2 CONF298 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/CONF298/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 penthiopyrad_2 CONF298 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/CONF298/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point penthiopyrad_2 CONF298 water 0 1