%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Acynonapyr CONF502 octanol 0 1 F 7.4807985965 0.3279572163 2.0556697970 F 7.2902225604 -1.6681212954 1.2733301345 F 7.9814561957 -0.0845367335 0.0044136809 F -8.2229413668 -1.1640727637 1.3205059536 F -8.5263738110 0.0096771596 -0.4506098734 F -7.9975326963 -2.0696183757 -0.6198237046 O 1.8345280607 0.5206873945 -0.7324139292 O -2.3734477612 0.3288051210 0.0389990236 O 3.2557625192 -1.2239749040 -1.9200445857 N -1.9900709361 1.5988789460 0.5212750434 N -4.0401633450 -1.0681617964 -0.3754412026 C -1.0157781253 1.4170184948 1.5940854458 C -1.4167333646 2.3645798836 -0.5842370779 C 0.2789470697 0.7399960372 1.1197302364 C -0.1560905882 1.7115517564 -1.1631788741 C 0.8966165147 1.4016346124 -0.1088516564 C -0.8374391730 2.7976332775 2.2312472062 C -1.2444038268 3.7930236337 -0.0589111883 C -0.4381696999 3.8851115359 1.2361392991 C 3.0733455552 0.3784915370 -0.2421791432 C -3.6995091345 0.1146873038 0.0942233106 C 3.8647509273 -0.5860980007 -0.9092007453 C 3.6177232234 1.0838146192 0.8165221796 C -4.6213657956 1.0381706457 0.5928223602 C 5.1644353478 -0.8074981938 -0.5011168459 C 4.9297688767 0.8548696058 1.2249663497 C 5.6976683449 -0.0865569232 0.5727588779 C -5.9479652298 0.6761072583 0.5803764635 C -5.3217008156 -1.4057025942 -0.3820997922 C -6.3225501202 -0.5690276228 0.0802434032 C 3.9574097136 -2.2432868991 -2.6179216289 C 7.1040448701 -0.3705175905 0.9801993228 C -7.7600230920 -0.9554556064 0.0776123508 C 3.0200908825 -2.8450789836 -3.6412932201 C 1.7950730261 -3.5098939846 -3.0317827073 H -1.4729995743 0.7691446866 2.3458602519 H -2.1662771383 2.4032338706 -1.3787403056 H 0.0592920093 -0.3021993164 0.8710502859 H 0.9863174328 0.7163414764 1.9518599855 H 0.2628595338 2.3625034570 -1.9340766941 H -0.4406269763 0.7804856670 -1.6615481198 H 1.4152703707 2.3221179534 0.1634771272 H -0.1049102109 2.7272949147 3.0379824369 H -1.7890535323 3.0671008218 2.6968373900 H -2.2453785055 4.1974036752 0.1129883948 H -0.7911400980 4.4083933796 -0.8387970419 H 0.6313804475 3.8383165238 1.0276715381 H -0.5990125552 4.8654384182 1.6896938042 H 3.0377352052 1.8238747300 1.3500251527 H -4.3143547887 1.9985714017 0.9736333040 H 5.7738144429 -1.5420372871 -1.0114143336 H 5.3170336794 1.4260697608 2.0568484360 H -6.6852331273 1.3723762946 0.9600426312 H -5.5452093512 -2.3883031693 -0.7801675470 H 4.2988370438 -3.0146413353 -1.9170827638 H 4.8421181716 -1.8230203278 -3.1097527847 H 2.7204620164 -2.0759310768 -4.3584074637 H 3.5978910557 -3.5810273190 -4.2061804616 H 1.1614445088 -2.7963611765 -2.5038666706 H 1.1833074647 -3.9776481973 -3.8041164206 H 2.0804840044 -4.2896196807 -2.3225460689 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction Acynonapyr CONF502 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Acynonapyr CONF502 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Acynonapyr CONF502 octanol 0 1