%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF41/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization penfluten CONF41 water 0 1 F -1.7812949788 1.2128912960 1.6124914046 O -0.3929112488 -1.9666056012 -1.0590397327 N 0.2379294564 -0.8730523852 0.8141409129 N -3.6987714482 0.7201065500 0.4610721389 N -4.1537208967 -0.1333101807 -0.4749104306 C 2.2723416792 1.1236017894 0.4211029973 C 1.9646663984 1.3454971473 -1.0693500182 C 1.4270241463 2.7271991657 -1.4445353030 C 2.6066990342 -0.3370520708 0.6302952502 C 3.3595645456 2.0701571393 0.9176503022 C 1.2699593940 2.8212778290 -2.9582604888 C 0.1020904288 3.0295513945 -0.7541103403 C 1.5911658605 -1.2899805356 0.7748557088 C 3.9231180541 -0.7933664216 0.6190581391 C 1.8890887303 -2.6419284424 0.8950694797 C 4.2252518968 -2.1429225186 0.7289380017 C 3.2055274676 -3.0729898415 0.8652578718 C -0.6601508398 -1.1952002002 -0.1464297040 C -1.9831187218 -0.5757834407 -0.0437084364 C -3.1432546498 -0.9139054553 -0.7900907425 C -2.4244105834 0.4769396988 0.7276498881 C -3.3104120088 -1.9920036265 -1.7976022495 C -4.5325086512 1.7642858540 1.0130040661 H 1.3712048848 1.3493672031 0.9971141955 H 1.2408342550 0.5962519534 -1.4087674202 H 2.8832162765 1.1514954630 -1.6345994048 H 2.1548360194 3.4864528244 -1.1389113380 H 3.0004195884 3.0992820876 0.9180378930 H 3.6602006936 1.8338986741 1.9390857234 H 4.2511281604 2.0422659142 0.2886980104 H 0.9090451492 3.8060111173 -3.2605019281 H 2.2172503480 2.6463921639 -3.4717039916 H 0.5542230052 2.0815306422 -3.3256972437 H -0.6504900459 2.2792995285 -1.0129056814 H -0.2871945700 4.0011465071 -1.0633141287 H 0.1921121278 3.0536652484 0.3326541820 H 4.7351192712 -0.0856908701 0.5136581800 H 1.0871480263 -3.3561338892 1.0266907858 H -0.0149512559 -0.2096685634 1.5288686583 H 5.2580859944 -2.4651308798 0.7117618196 H 3.4310238568 -4.1269307870 0.9577555444 H -3.0438893460 -2.9655533756 -1.3876186569 H -4.3466566677 -2.0340915175 -2.1285646863 H -2.6803258636 -1.8252593070 -2.6703452987 H -5.5537347081 1.5729337987 0.7018102211 H -4.4911954341 1.7543197536 2.0991385205 H -4.2284891606 2.7429035845 0.6471675633 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF41/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction penfluten CONF41 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF41/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 penfluten CONF41 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF41/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point penfluten CONF41 water 0 1