%chk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benzobicyclon CONF24 water 0 1 Cl 0.3772088208 -3.0794899428 -1.6267851852 S -3.4935268334 0.5901507319 0.3615513503 S 4.0698486806 -1.1331289763 1.7276275372 O 0.1459245087 1.8839078477 -2.9944844790 O -1.4724352891 -0.9979730889 -2.2424821643 O 4.7654001824 -2.3222219412 1.2393227613 O 4.8076342280 0.1259374233 1.8112740263 C -3.2197193157 2.9143768256 -0.9685929005 C -1.4567490690 3.5603673172 -2.3699740444 C -2.9760405874 3.4086684091 -2.3877910598 C -2.4006194629 3.9113501975 -0.1230080812 C -1.1863004237 4.2517757855 -1.0072947956 C -2.6138766735 1.5457055556 -0.7990783840 C -0.8496007203 2.1871799012 -2.3524575880 C -1.4958914977 1.2043842949 -1.4753333258 C -0.9179003062 -0.1776525421 -1.5481148628 C 0.3418147149 -0.4565232003 -0.8050155170 C -2.3406968170 -0.5843790019 1.0199741574 C 0.9629991037 -1.7096874306 -0.7660158618 C 0.9217694752 0.5821067109 -0.0740293166 C -1.4036405927 -0.1595380541 1.9573021468 C -2.4418013694 -1.9288840428 0.6793343751 C 2.1056840305 -1.9153912563 -0.0054326258 C 2.0653386884 0.4024839909 0.6765499209 C 2.6372926173 -0.8580898298 0.7074660279 C -0.5383442391 -1.0820494100 2.5244748764 C -1.5773456265 -2.8463607637 1.2574942257 C -0.6221514935 -2.4228578300 2.1720398026 C 3.3678239005 -1.4990914524 3.3140622205 H -4.2740858901 2.9024413450 -0.6868438317 H -1.0526918331 4.1223343426 -3.2115763178 H -3.3386760745 2.7215551632 -3.1539458674 H -3.4583422503 4.3753004464 -2.5416979900 H -2.1224402011 3.5019220253 0.8484429538 H -3.0089342594 4.7971763835 0.0614466329 H -1.1084590644 5.3272223913 -1.1638702601 H -0.2431214456 3.9288741402 -0.5643249528 H 0.4538706407 1.5572216677 -0.0641401968 H -1.3421958547 0.8860673776 2.2307358196 H -3.1806724526 -2.2556865467 -0.0403266599 H 2.5609633400 -2.8959527661 0.0220374143 H 2.4815985460 1.2312758382 1.2317837917 H 0.2020668842 -0.7531706328 3.2418249058 H -1.6450214380 -3.8906263579 0.9848870531 H 0.0577538145 -3.1398087057 2.6137506805 H 2.7344052873 -2.3804802392 3.2352328618 H 4.1918313592 -1.6949500347 4.0010197384 H 2.7890101459 -0.6468791610 3.6649478304 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction benzobicyclon CONF24 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF24/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 benzobicyclon CONF24 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point benzobicyclon CONF24 water 0 1