%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization esprocarb CONF23 water 0 1 S -0.4678657838 2.1510227939 0.2967712442 O 0.3435306247 0.1686610634 1.8164633298 N 1.6944788279 0.6102017003 0.0418603685 C 2.5409798278 -0.5652256570 0.3035190392 C 2.2166590733 -1.7046649905 -0.6835706006 C 4.0143635313 -0.1802014801 0.3093366488 C 2.9464141780 -2.9852864299 -0.2873252548 C 0.7181560241 -1.9788264623 -0.7829217593 C 1.9353897294 1.3601553324 -1.1854307174 C 0.6140284320 0.8107406438 0.8134181464 C 2.6180936391 2.7000315009 -0.9700223345 C -2.0167818954 1.6080071224 1.0846863182 C -2.5645811057 0.3540831030 0.4705729549 C -3.0371247582 0.3618345253 -0.8414295343 C -2.5988267634 -0.8378793601 1.1876481283 C -3.5267038696 -0.7964183802 -1.4240908059 C -3.0843983707 -2.0017752278 0.6035901604 C -3.5471104086 -1.9856447372 -0.7037347613 H 2.2899633549 -0.9127506671 1.3053752059 H 2.5760655247 -1.4117176148 -1.6769625696 H 4.3774442918 0.1029481188 -0.6799644264 H 4.1993562669 0.6486162338 0.9922575585 H 4.6214283739 -1.0173064199 0.6501112683 H 2.6592947727 -3.3077069274 0.7165079786 H 2.6937799229 -3.7932343615 -0.9754183673 H 4.0306356362 -2.8769593168 -0.3059879799 H 0.1538698655 -1.1180685616 -1.1459250134 H 0.5323158131 -2.7952622544 -1.4821178652 H 0.3012995927 -2.2748231052 0.1819291124 H 2.5516647882 0.7415142145 -1.8356961777 H 0.9954895974 1.4970395619 -1.7228861516 H 2.7654313095 3.1935893398 -1.9307774878 H 2.0257858099 3.3686883419 -0.3444668128 H 3.5942869282 2.5802222577 -0.5011462699 H -2.6918050762 2.4498309306 0.9210771880 H -1.8752471531 1.5119651776 2.1596567410 H -3.0190365689 1.2830684284 -1.4120995659 H -2.2455764650 -0.8589137930 2.2106417715 H -3.8945167062 -0.7724890572 -2.4417774743 H -3.0987491484 -2.9218025031 1.1736070381 H -3.9257752501 -2.8914437494 -1.1592455753 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction esprocarb CONF23 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF23/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 esprocarb CONF23 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point esprocarb CONF23 water 0 1