%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Fluacrypyrim CONF128 water 0 1 F -2.4892824413 -1.0495747821 -3.6310952372 F -4.2954368848 -0.9483442991 -2.4651644333 F -3.2528878378 0.8583424678 -2.9930698304 O 0.5425275107 -2.0034418447 0.1326899543 O -2.5447309114 0.9733045037 1.7299802169 O 2.2065157214 1.4377762668 2.2006689149 O 1.3445602060 0.4153669887 -2.2451646151 O 0.5595090052 2.5456938001 1.1739446466 N -1.0091469725 -0.5586151582 1.0030586435 N -2.7444483468 0.2705051272 -0.3637290552 C 2.7738206327 -1.3333560684 0.6338034884 C 2.9238253638 -0.0742842918 0.0371507483 C 1.4601928737 -1.7676429079 1.2160199967 C 3.8473686683 -2.2160289119 0.6449985493 C -1.9861272901 0.9349396915 3.0645321130 C 4.1438537356 0.2583483189 -0.5435506590 C 1.8125497356 0.9065665081 -0.0178807666 C 5.0628490188 -1.8719352228 0.0697339876 C 5.2086912984 -0.6320252478 -0.5320781795 C -0.5549043540 -1.2798735492 0.0027589035 C -2.6667100635 -0.1568264295 3.8637177085 C -2.1993794168 2.3124717989 3.6521090720 C -2.0735382174 0.1946389431 0.7730218034 C -1.2002649469 -1.3258425585 -1.2406511241 C -2.2898450854 -0.5033535094 -1.3432018636 C 1.4455048436 1.7117748478 1.1469286230 C 1.1149872355 1.1165629239 -1.1502036454 C -3.0815970421 -0.4118859948 -2.6214040492 C 1.9453069600 2.1512562792 3.4094995594 C 0.6194077773 0.7913119440 -3.4160152904 H 1.5702697342 -2.7112673624 1.7499361339 H 1.0517392974 -1.0373266168 1.9115735872 H 3.7273671409 -3.1897626198 1.1045465352 H -0.9172278183 0.7294507488 2.9986644979 H 4.2610049427 1.2302764422 -1.0064770363 H 5.8864852270 -2.5733793613 0.0848893307 H 6.1481583033 -0.3541751244 -0.9915690172 H -3.7396119485 0.0235778805 3.9461971543 H -2.2525364348 -0.1822499625 4.8718518217 H -2.5142163947 -1.1414381049 3.4211460059 H -1.7939544838 2.3410420659 4.6635285834 H -3.2592347207 2.5659551421 3.7100660737 H -1.6891785962 3.0788444152 3.0677975360 H -0.8262524003 -1.9383767985 -2.0468202377 H 0.3235925407 1.8616041799 -1.1945189873 H 2.6702680132 1.7867226680 4.1319305730 H 2.0790784363 3.2252265163 3.2782213970 H 0.9397775633 1.9541792540 3.7822267601 H 0.6019801372 -0.0722818999 -4.0752342424 H 1.1204081441 1.6191285207 -3.9187422338 H -0.4029721264 1.0839233134 -3.1758595896 --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 Fluacrypyrim CONF128 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 Fluacrypyrim CONF128 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 Fluacrypyrim CONF128 water 0 1