%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Allethrin CONF56 water 0 1 O 0.4212488355 0.6599088551 -0.1014096256 O -0.7795129171 0.4659112552 1.7826981552 O 4.7137723857 2.0360021865 -0.8771970328 C -2.3706292990 -1.4871957865 -0.1639156724 C -3.1666477837 -0.2548924686 0.1506264016 C -1.7386684733 -0.1150209714 -0.3332352507 C -1.9549535137 -2.3815912327 0.9779377895 C -2.6318705381 -2.2502010138 -1.4390793597 C -4.2566242235 0.2389653916 -0.7130587014 C -0.6864177602 0.3598612773 0.5808418621 C -5.4385842786 0.7182627410 -0.3112357132 C 1.5889663450 1.1125367065 0.5924717860 C -6.4362547552 1.2218797478 -1.3109743988 C -5.8834585920 0.8236618494 1.1159603346 C 2.3615681766 2.0822075696 -0.2890884966 C 2.5371156111 -0.0377254350 0.8361289012 C 3.7606671434 0.2171960017 0.3454838026 C 3.7548194000 1.5091042846 -0.3474007012 C 2.0941464829 -1.2503405671 1.5646446121 C 4.9800211399 -0.6353919631 0.3975426915 C 5.1798363646 -1.4920325813 -0.8194594080 C 4.3247287954 -1.6481018671 -1.8229138888 H -3.2908658380 -0.0751125440 1.2129931390 H -1.6056767247 0.1913814166 -1.3650893308 H -1.8632698543 -1.8571215430 1.9266598821 H -2.6992896862 -3.1684175983 1.1138472718 H -1.0005505334 -2.8685575438 0.7661589643 H -3.4831101567 -2.9224516788 -1.3140258499 H -2.8407228477 -1.6014248076 -2.2882451221 H -1.7653862459 -2.8607835636 -1.6989007552 H -4.0596791899 0.2242153881 -1.7811666910 H 1.3043622246 1.5719152146 1.5413697946 H -6.0689312856 1.1468903317 -2.3342456269 H -7.3743709638 0.6648613224 -1.2457742097 H -6.6868435613 2.2685190022 -1.1188071680 H -5.2164474885 0.3362626499 1.8240902628 H -5.9765399275 1.8715426500 1.4133319970 H -6.8750067360 0.3823985630 1.2395497533 H 2.3734273432 3.0996281478 0.1024676890 H 1.9469984629 2.1261972242 -1.2985687528 H 1.3007407981 -1.7657003284 1.0174488737 H 1.6832770842 -0.9869276322 2.5409771179 H 2.9054748473 -1.9599049400 1.7124707793 H 5.8632872947 -0.0021067171 0.5238572138 H 4.9628432808 -1.2802281232 1.2803777954 H 6.1234281857 -2.0279790578 -0.8448529799 H 4.5601466912 -2.2995697539 -2.6544554804 H 3.3645586322 -1.1467871701 -1.8578026230 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Allethrin CONF56 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 Allethrin CONF56 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Allethrin CONF56 water 0 1