%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bicyclopyrone CONF1488 water 0 1 F -5.0198025341 -2.7632147031 -1.0515683618 F -4.5451327933 -2.4915410703 1.0303045456 F -5.4445794454 -0.8900702231 -0.0788756751 O 3.0613091533 1.4807335870 -1.7246322943 O 0.9195139594 -2.1849888161 0.2997774154 O 0.6285443832 1.1363881725 -2.1584132649 O 0.2095830284 1.4491328691 1.0729185924 O 1.6209036114 3.7913678536 1.6119728341 N -2.5815814313 -0.6989274864 0.4399568531 C 4.2401685088 0.1392125118 -0.1716330829 C 3.1739018430 -1.6683067339 0.8834596040 C 4.3534173796 -1.3750670962 -0.0380994806 C 4.0262989301 0.6003421316 1.2918871005 C 3.3200304977 -0.5845806309 1.9781143367 C 2.9988020253 0.4573126255 -0.9268763466 C 1.8766747245 -1.4394488754 0.1481937046 C 1.8307341999 -0.2675990934 -0.7231969036 C 0.6141284578 0.2223118551 -1.3218111454 C -0.7245300784 -0.3580144469 -1.0006012711 C -1.3743334485 -0.2022910079 0.2294199342 C -1.3952406801 -1.0144222147 -2.0187208498 C -0.7466240311 0.4854473292 1.4143920249 C -2.6527358604 -1.5502163026 -1.7846781265 C -3.1902531205 -1.3683432091 -0.5272713694 C -4.5536845346 -1.8863294176 -0.1591810816 C -0.3276376291 2.7185787271 0.7558548666 C 0.8062544568 3.6665848182 0.4682197938 C 2.7632942157 4.5792980685 1.3694377470 H 5.0980447536 0.6158450927 -0.6446884888 H 3.1760092238 -2.6777068911 1.2936169604 H 4.3059040583 -1.8983572591 -0.9943909028 H 5.2940927620 -1.6410615111 0.4465784126 H 4.9999239455 0.7944450203 1.7410228998 H 3.4528038517 1.5258933389 1.3571485521 H 2.3609731237 -0.3055938414 2.4160027593 H 3.9322811192 -0.9824675859 2.7869365738 H -0.9334581063 -1.1348581186 -2.9902211493 H -1.5440819810 0.9072593168 2.0365092023 H -0.2415199620 -0.2704877504 2.0235479544 H -3.1744768237 -2.0795422055 -2.5685236319 H -0.9387504426 3.0897188039 1.5884236921 H -0.9758057683 2.6757720854 -0.1279601417 H 1.3925833759 3.3064793391 -0.3872875705 H 0.3782903478 4.6348308394 0.1760479368 H 3.3516971154 4.6110792758 2.2857925204 H 3.3882287521 4.1618411132 0.5715371574 H 2.5019628330 5.6069938321 1.0913209986 H 2.1501477026 1.6057203376 -2.1258411112 --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 bicyclopyrone CONF1488 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 bicyclopyrone CONF1488 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 bicyclopyrone CONF1488 water 0 1