%chk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/gas/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization dithiopyr CONF2 gas 0 1 S 2.9338200424 0.7906881120 1.9835344473 S -3.5944549223 0.6433122099 -0.8608189154 F 3.4081685657 -1.8297919245 0.1493760718 F 2.2604220100 -3.3141051354 -0.9000011589 F 2.8825620137 -1.5244881580 -1.9163919943 F -2.8312988622 -2.3679503027 -1.4750317690 F -3.1796740718 -2.2332523772 0.6784603899 O 3.0514794243 1.2650010903 -0.6028102495 O -2.8792333584 0.7746234821 1.6618146879 N 0.0706583246 -2.0382940185 -0.4449616870 C -0.6520054667 2.9803993559 -0.4013247180 C -0.1533806742 2.0752098259 0.7416059045 C -0.0734288203 0.6192419273 0.3716700834 C 1.1524776727 0.0046346828 0.1048425766 C -1.2297609947 -0.1624466362 0.2302761918 C 0.2001779177 2.8608485734 -1.6582141532 C -0.6952829046 4.4218480962 0.0915239823 C 1.1609779849 -1.3153745036 -0.3388135904 C -1.0963976410 -1.4924054186 -0.1523793276 C 2.4400989773 0.7583762601 0.2941827405 C -2.5724550586 0.4319267649 0.5541120504 C 2.4417730588 -2.0122879221 -0.7564634765 C -2.2383686762 -2.4728020161 -0.2641734163 C 4.4739931732 1.7204593252 1.8476438449 C -5.0352583453 1.4061064723 -0.0914966618 H -0.8069662576 2.1920542245 1.6065729512 H 0.8254381412 2.4335805030 1.0632531683 H -1.6722672902 2.6842171905 -0.6595843148 H 0.2111438872 1.8473236157 -2.0601196436 H 1.2349694422 3.1509869105 -1.4716565922 H -0.1887977820 3.5124714872 -2.4412681392 H -1.0927970876 5.0843036145 -0.6779965012 H -1.3237780966 4.5281572315 0.9769299994 H 0.3042020621 4.7805532925 0.3474387191 H -1.8655651577 -3.4917445761 -0.1444189309 H 5.1856879762 1.1946370861 1.2163562077 H 4.8781507476 1.8021498332 2.8540296324 H 4.2979409852 2.7161357949 1.4487625109 H -5.4839791552 0.7358101245 0.6369586565 H -4.7715572208 2.3449177385 0.3889793837 H -5.7481592399 1.5981988756 -0.8902196790 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/gas/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction dithiopyr CONF2 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/gas/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum dithiopyr CONF2 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/gas/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point dithiopyr CONF2 gas 0 1