%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF58/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization octhilinone CONF58 water 0 1 S -3.3427330372 0.0260030789 1.0297945497 O -2.8203292042 0.5398754731 -2.6642584931 N -2.5993397544 -0.1324039816 -0.4837616271 C 2.3280541468 -0.0223016922 0.4569336837 C 1.1566936757 -0.7647871367 -0.1719555518 C 3.6615318807 -0.7315137960 0.2631250260 C -0.1686305577 -0.0402622157 0.0190296816 C 4.8317922651 0.0115109144 0.8935532023 C -1.3215162711 -0.8133611305 -0.6013123978 C 6.1690386806 -0.6912857700 0.7001802448 C 7.3291670411 0.0598009898 1.3347234315 C -3.2341649845 0.5232923151 -1.5062889057 C -4.4342615651 1.1527251002 -0.9824896621 C -4.5934886437 0.9670178232 0.3376375032 H 2.1397624223 0.1104332404 1.5277222143 H 2.3877178440 0.9855307289 0.0322677466 H 1.0897166341 -1.7695212989 0.2584930397 H 1.3445295167 -0.9030280661 -1.2418369601 H 3.8497971913 -0.8634921203 -0.8079477446 H 3.6017727561 -1.7401981017 0.6864045494 H -0.1178309467 0.9551300093 -0.4309651699 H -0.3509326234 0.1062781685 1.0883380604 H 4.6441756990 0.1422881197 1.9650586166 H 4.8897960666 1.0212028519 0.4720747072 H -1.4076210555 -1.8055082015 -0.1532807567 H -1.1501196161 -0.9646711103 -1.6666236593 H 6.1126567735 -1.6998137767 1.1213703114 H 6.3587551476 -0.8206356299 -0.3697877120 H 7.1862586760 0.1746120264 2.4110407361 H 8.2759395496 -0.4606311630 1.1839071933 H 7.4336678359 1.0602779637 0.9103126814 H -5.1107533767 1.7145111350 -1.6079349904 H -5.3931614963 1.3308161829 0.9657409775 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF58/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction octhilinone CONF58 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF58/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 octhilinone CONF58 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF58/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point octhilinone CONF58 water 0 1