%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyridalyl CONF41 water 0 1 Cl -1.7914053525 2.8165993504 -2.8081971498 Cl -1.9340816124 3.0737264818 2.5616805057 Cl 5.5359408035 -2.4084641091 -0.4104836929 Cl 3.3806503422 -2.5272285381 -2.3186013680 F 1.8125355525 -2.0910515329 2.1428670158 F 0.6888840064 -3.9188850228 2.1568411706 F 1.5341641202 -3.1979971610 0.3142421510 O -2.9531966958 3.5348682242 -0.2333667967 O -3.6384021537 0.1476682213 0.4706538110 O 1.6943335897 0.6045436923 0.1910917087 N -1.9268572910 -1.1476750121 -0.3354347385 C -4.7473460981 1.8673478499 -0.7625840705 C -4.1993210912 2.9412195910 0.1614918046 C -3.9639714982 0.5700816644 -0.8538552321 C -1.8179025501 2.8093049949 -0.1243165222 C -1.1369242219 2.3997738513 -1.2658752883 C -1.2211541968 2.4968606106 1.0987856281 C -2.5541060102 -0.5949607286 0.6804563187 C 0.5746541311 1.3343282243 0.0177185428 C 0.0420456286 1.6713230023 -1.2204401112 C -0.0530078481 1.7673104286 1.1823151135 C -2.1462360227 -0.7445442827 2.0134076417 C -0.3193373901 -2.0378512905 1.1810298511 C -1.0140884007 -1.4763883857 2.2571659586 C -0.8197056750 -1.8446482204 -0.0893732215 C 0.9251708919 -2.8099647427 1.4378843394 C 2.3753697636 0.1312838831 -0.9591007543 C 3.5927333011 -0.5765112193 -0.4735316034 C 4.0885050871 -1.6872555708 -0.9935962518 H -5.7560337654 1.6582963660 -0.3955493571 H -4.8659083388 2.2560037592 -1.7761361294 H -4.1412582554 2.5679308651 1.1843910977 H -4.8995810099 3.7754538149 0.1706992730 H -3.0602659805 0.6877580925 -1.4474904052 H -4.5680445813 -0.1963589911 -1.3457412911 H 0.5061171920 1.3698497471 -2.1488756959 H 0.3774420474 1.5303231732 2.1461914082 H -2.6979356240 -0.2731935104 2.8146592683 H -0.6627326856 -1.5976745980 3.2740465690 H -0.3301076625 -2.2646333604 -0.9594757089 H 2.6772001045 0.9703489944 -1.5976818113 H 1.7262243726 -0.5199294030 -1.5514161855 H 4.1352191646 -0.1100046467 0.3411948715 --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 Pyridalyl CONF41 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 Pyridalyl CONF41 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 Pyridalyl CONF41 water 0 1