%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization CONF168 water 0 1 Cl -0.2902965026 1.8464840845 3.3557376135 F -1.3177654065 -0.9530854576 3.7191309586 F 0.6144955592 -0.9934579706 2.7853059211 F -1.1393147567 -1.5402859954 1.6591934833 O 1.0989213029 1.5969195449 -0.2452494670 O 1.8558871732 3.6489767464 -0.6694147889 O 0.1151329106 -3.3554029456 -0.7656775618 N 2.8541808854 1.3299866679 -3.1315377936 C -1.6378074959 2.9746212355 -0.8059289804 C -1.4971039723 2.5407545943 0.6132791529 C -0.4035019075 3.3897845939 -0.0150837089 C -1.5392223408 1.9724614132 -1.9291770209 C -2.6123586783 4.0901752191 -1.0947339356 C -1.3104574903 1.1250145596 0.9871777321 C 0.9507085376 2.9192680175 -0.3419284152 C -0.8384743658 0.7299904779 2.1605673903 C 2.3539553866 1.0284719431 -0.5789928682 C -0.6727388677 -0.6947879301 2.5767698241 C 2.2899627710 -0.4424426416 -0.2506308306 C 2.6240462507 1.2170521232 -2.0101151332 C 1.2051732770 -1.1912463048 -0.6965745133 C 3.3064975655 -1.0270220114 0.4853754345 C 1.1472231262 -2.5430224451 -0.3965316297 C 3.2346095318 -2.3845242110 0.7757727186 C 2.1649693278 -3.1445437304 0.3397495924 C -0.8498077168 -2.8925129160 -1.6343614305 C -0.5271708513 -2.5541667382 -2.9414383643 C -2.1575389288 -2.8254821344 -1.1807803799 C -1.5319447120 -2.1237742875 -3.7956143244 C -3.1558651584 -2.4038983931 -2.0494473441 C -2.8463858791 -2.0432534283 -3.3528874744 H -2.0759167514 3.1030458720 1.3408193424 H -0.3928204041 4.4288962161 0.2918275054 H -0.8507479923 1.1502793529 -1.7477457355 H -2.5222142957 1.5361679712 -2.1148479273 H -1.2215847408 2.4683300157 -2.8474213856 H -2.6759537225 4.7964826836 -0.2666394843 H -2.3168597919 4.6433397770 -1.9873440882 H -3.6105819827 3.6848535988 -1.2682357874 H -1.6091414415 0.3640453619 0.2752343986 H 3.1654949873 1.5049541274 -0.0208518385 H 0.4192169374 -0.7165366820 -1.2697013889 H 4.1437179321 -0.4347158564 0.8309591869 H 4.0210729194 -2.8541736296 1.3508062970 H 2.1094260091 -4.2003100066 0.5722293155 H 0.4961129192 -2.6211466198 -3.2891826263 H -2.3984795698 -3.1145419856 -0.1664637263 H -1.2843242699 -1.8546365989 -4.8138025494 H -4.1784273556 -2.3541819779 -1.6992554541 H -3.6263372698 -1.7093917731 -4.0239629386 --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 CONF168 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 CONF168 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 CONF168 water 0 1