%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Novaluron CONF27 water 0 1 Cl 1.9022206465 -2.6244345217 -0.0165777986 F 4.0624264974 1.6012730808 -0.1757260427 F 3.5919993209 -0.1677541174 -1.3090610929 F 5.4141894715 -1.6233512639 0.1148949329 F -6.8088694363 -1.2369358816 1.8369966190 F -6.4364926846 1.0532056908 -2.2142178175 F 8.1785730590 -0.7347016322 -0.3689509367 F 7.8038897479 1.2844895872 0.2452265321 F 8.0597853659 0.8326105489 -1.8412579937 O 3.2353766672 -0.1744863206 0.8944010948 O 6.2310061178 0.2064722330 -0.9034537895 O -2.6973759679 2.4270220816 0.1330982770 O -4.5434979010 -1.2693023185 0.0198268769 N -2.2792872415 0.1902967705 0.3166198719 N -4.4396601560 1.0074820560 0.0205127670 C 1.8715084699 -0.0329462273 0.7236132606 C -0.8892898813 0.1876819813 0.4527437404 C 4.0353802553 0.2541404710 -0.1110717354 C 1.1218588480 -1.1252684105 0.3108449595 C 1.2362512348 1.1583054778 1.0145811965 C -0.2480328858 -1.0193154721 0.1761395912 C -0.1377283444 1.2779811098 0.8868016517 C 5.4492056690 -0.2638980284 0.1493201072 C -6.5724430649 -0.0761318405 -0.1735052293 C -3.0697009834 1.2701433612 0.1565589602 C -5.0913868364 -0.1852863608 -0.0468374297 C -7.3917108307 -0.6443807134 0.7927831803 C -7.2008329320 0.5301084949 -1.2515587205 C -8.7668689244 -0.5954357553 0.7225364315 C -8.5725651672 0.5924452531 -1.3735764835 C -9.3479535972 0.0289674979 -0.3717335715 C 7.5554744389 0.3906719139 -0.7064891083 H 1.8098041760 2.0028346332 1.3720253961 H -0.8237242065 -1.8761230229 -0.1508322941 H -0.5985027307 2.2163533836 1.1457733248 H 5.8017998334 0.0573957653 1.1322769411 H -2.7282690995 -0.7178200196 0.2448113708 H -4.9977584666 1.8515945580 -0.0275534178 H -9.3697466242 -1.0340983768 1.5056802422 H -9.0224046966 1.0678647223 -2.2342694596 H -10.4253732697 0.0741824006 -0.4464143316 --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 Novaluron CONF27 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 Novaluron CONF27 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 Novaluron CONF27 water 0 1