%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization isopyrazam_syn CONF4 water 0 1 F 1.4096964100 1.8900068112 1.1917876839 F 1.4306357941 2.0392781677 -0.9811008338 O 1.9239165092 -2.5059633368 -0.7709506378 N 0.5828026397 -0.8833894175 0.0843890211 N 5.0879512074 -0.0229417585 -0.0095626287 N 4.4673329593 1.1423867725 0.1082859017 C -3.2536768658 1.1655323974 0.1504832256 C -1.9013398291 0.7569928527 0.7769355743 C -3.9939220168 -0.0696620753 0.7100920178 C -2.2896430360 0.6737211597 2.2716932875 C -3.7283877356 0.1015225537 2.2255130481 C -1.7861009872 -0.6664765350 0.2898680659 C -3.0845745224 -1.1737361713 0.2440405602 C -3.2860379697 1.3683972554 -1.3608374763 C -0.6917075867 -1.4610623323 -0.0278507239 C -3.3325862082 -2.4756664780 -0.1405765654 C -2.3648295224 2.5114694097 -1.7754152515 C -4.7110080291 1.6417617922 -1.8317741709 C -0.9392133213 -2.7789379079 -0.4388598770 C -2.2389667280 -3.2622174021 -0.4931443443 C 1.7792935208 -1.3831622922 -0.3049354730 C 2.9579935789 -0.5155905495 -0.1283473705 C 3.1802083321 0.8718844335 0.0440596875 C 4.2363822958 -1.0393425328 -0.1596756345 C 2.2437049465 2.0180599517 0.1103217699 C 6.5308962090 -0.0900346920 0.0319179621 H -3.6237120256 2.0826218674 0.6257325023 H -1.0629320206 1.4207066105 0.5758086773 H -5.0455929623 -0.1863298086 0.4533791065 H -2.2735627966 1.6691275871 2.7175000115 H -1.6006400774 0.0508664034 2.8421849556 H -3.8311167477 -0.8375829993 2.7688523508 H -4.4451934473 0.8043579942 2.6521909476 H -2.9360725013 0.4556556925 -1.8543989178 H -4.3381668985 -2.8746023771 -0.1804896564 H -1.3201413699 2.3083656104 -1.5366518331 H -2.4200256780 2.6875353208 -2.8510050882 H -2.6431686863 3.4424683576 -1.2754519426 H -5.3840560576 0.8149833209 -1.6013150777 H -5.1165122042 2.5393625437 -1.3583064561 H -4.7448206343 1.7965401985 -2.9114203138 H -0.1316024533 -3.4347494991 -0.7156752003 H -2.3951571968 -4.2821508684 -0.8200567767 H 0.5911932708 0.0092596863 0.5485179893 H 4.5776208617 -2.0548598896 -0.2711816985 H 2.7617768552 2.9725116147 0.1916551106 H 6.8373671964 -1.1178703530 -0.1323175900 H 6.9561695248 0.5368872372 -0.7476199761 H 6.8968977515 0.2401596386 1.0009884090 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction isopyrazam_syn CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/water/CONF4/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 isopyrazam_syn CONF4 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point isopyrazam_syn CONF4 water 0 1