%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Prallethrin_RS CONF7 water 0 1 O -0.2669302997 -0.4908157341 1.2051880612 O -1.2568512998 1.3592177948 0.4177634558 O 3.9567194867 -0.8468454061 3.0875802151 C -3.8573356328 -0.3568868249 0.3550896809 C -3.1903347885 -0.5629528698 -0.9586104542 C -2.3914313778 -0.7507401354 0.3419239729 C -4.3033910965 1.0126216108 0.8030434195 C -4.7883523694 -1.4497243375 0.8269184137 C -2.9120950260 0.5435451070 -1.9041650264 C -1.2915345696 0.1716495396 0.6460013825 C -2.1247691443 0.4477332517 -2.9794223386 C 0.9482305922 0.2054231980 1.4826376785 C -1.9448337611 1.6039610974 -3.9143274674 C -1.3572740518 -0.7864153575 -3.3404844008 C 1.6067925237 -0.3422039927 2.7407260841 C 1.9559746770 -0.0298968348 0.3842278882 C 3.1343576735 -0.4356259032 0.8809952331 C 3.0404909601 -0.5780709131 2.3356085851 C 1.6195159873 0.2298524158 -1.0342465451 C 4.3998723627 -0.6969532146 0.1199448645 C 5.0294443401 0.5345761113 -0.3414788819 C 5.5315942773 1.5562402122 -0.7275954559 H -3.3969500081 -1.5182505911 -1.4317372461 H -2.1888583670 -1.7806199017 0.6102250955 H -5.3204158734 1.1932601745 0.4502309823 H -4.3222131175 1.0664829426 1.8928299066 H -3.6839834525 1.8289373610 0.4439647733 H -5.7956815135 -1.2833876145 0.4405110622 H -4.4626759770 -2.4351677437 0.4921905394 H -4.8488691715 -1.4689249735 1.9165218596 H -3.4163692018 1.4880011290 -1.7259884869 H 0.7553675954 1.2762334777 1.5768435504 H 1.1643863364 -1.2972172664 3.0350433393 H 1.5381829852 0.3300332022 3.5955734496 H -0.8954778043 1.9064532088 -3.9621551086 H -2.2337080644 1.3345618818 -4.9334996848 H -2.5328463037 2.4712185089 -3.6146014252 H -0.2983424533 -0.5522191808 -3.4751086628 H -1.4304909864 -1.5756158042 -2.5946724886 H -1.7031914811 -1.1923354331 -4.2947255513 H 0.7693049628 -0.3792750371 -1.3483540047 H 2.4500044156 0.0134661757 -1.7025746781 H 1.3290278702 1.2730400968 -1.1746453839 H 5.1031433251 -1.2477514024 0.7483961711 H 4.1950907594 -1.3372977387 -0.7417326624 H 5.9798118359 2.4618428473 -1.0696352964 --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 Prallethrin_RS CONF7 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 Prallethrin_RS CONF7 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 Prallethrin_RS CONF7 water 0 1