%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Dicrotophos CONF11 gas 0 1 P -1.8481243709 0.2589717173 -0.2363314479 O -0.9643519360 -1.0563338545 -0.5010917717 O -3.2429600702 -0.1807496711 -0.8646331928 O -2.1220839810 0.1361410928 1.3276038787 O -1.2993821226 1.5399365151 -0.7091351679 O 3.3069225465 -1.4371714757 -0.0410100435 N 3.3592830354 0.7946671469 -0.3861436274 C 0.3521971769 -1.1527369762 -0.0743476904 C 1.2703630289 -0.3719838582 -0.6401255835 C 2.7190718904 -0.4062595771 -0.3127560428 C 0.5176086738 -2.1795907215 0.9870769843 C 4.7918451212 0.8447836216 -0.2203477735 C 2.7011432246 2.0793706307 -0.4058725686 C -3.4853369908 0.0034578531 -2.2558677093 C -2.6570527987 1.2446028205 2.0435526890 H 0.9441948114 0.3166834769 -1.4085453840 H -0.1155756986 -1.9388516708 1.8426675689 H 0.1966356791 -3.1536268562 0.6132765563 H 1.5493875506 -2.2662412357 1.3077165623 H 5.2180347323 1.5558301955 -0.9307968159 H 5.0707572193 1.1664838207 0.7875718802 H 5.2277443914 -0.1329157460 -0.3989404486 H 1.6204858519 1.9882819672 -0.3399002193 H 3.0268879975 2.6792882850 0.4483866591 H 2.9437654453 2.6368251836 -1.3143810645 H -2.8973312399 -0.6954027776 -2.8528444377 H -3.2586810263 1.0222026560 -2.5714249415 H -4.5408420827 -0.1963987959 -2.4221284058 H -2.0755980314 2.1505273042 1.8717900440 H -2.6161405615 0.9874104969 3.0990960642 H -3.6964010007 1.4274884509 1.7662222773 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Dicrotophos CONF11 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Dicrotophos CONF11 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Dicrotophos CONF11 gas 0 1