%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Cyhalothrin CONF37 octanol 0 1 Cl 2.7252182541 0.5864281364 1.5661669208 F 5.4181016269 -0.7617350264 1.6644702445 F 4.6683344373 -2.7406965754 2.0492497955 F 4.3061129497 -1.1537561690 3.4571900076 O -1.7394452841 -1.3520211251 0.2447885542 O -2.1384071271 -3.5430868754 0.2307434725 O -2.2579370943 3.5520228772 -0.9658885182 N -4.4382961175 -1.7971513942 -1.7719587438 C 0.8279913779 -2.3055040367 -1.2635919548 C 1.1093132666 -1.6889615218 0.0838653582 C 0.0953613521 -2.8096065249 -0.0397539560 C 0.1247022850 -1.4479264307 -2.2877249826 C 1.8209454354 -3.2595815572 -1.8831763000 C 2.3560414412 -1.9752375021 0.7947518491 C -1.3563128630 -2.6299138567 0.1583713010 C 3.1085493165 -1.0954180575 1.4448871810 C -3.1287701834 -1.0857586974 0.3795805765 C 4.3781820236 -1.4445940377 2.1540007364 C -3.2852274181 0.3993335962 0.5856875631 C -3.8452255749 -1.5075642536 -0.8317038828 C -2.7031844647 1.2725735216 -0.3257428370 C -3.9925138976 0.8794312312 1.6761769581 C -2.8046153420 2.6388898529 -0.1167223397 C -4.1133640530 2.2519846265 1.8538733280 C -3.5156189889 3.1346420862 0.9713869429 C -1.1517866644 3.2124442417 -1.7047094156 C -1.1878826980 3.4529537049 -3.0690463620 C -0.0138238895 2.6893396042 -1.1023230480 C -0.0671506056 3.1705910248 -3.8390935255 C 1.0925570286 2.3971129176 -1.8857183811 C 1.0717910430 2.6364160473 -3.2541728094 H 0.7067243239 -0.6921759288 0.2187998914 H 0.4194052656 -3.7856345031 0.3046947319 H -0.5214105113 -2.0572839555 -2.9228787006 H -0.4795559058 -0.6544354745 -1.8530954197 H 0.8643830087 -0.9723019399 -2.9339977085 H 2.2706663201 -3.9436772246 -1.1646779574 H 1.3273567689 -3.8684551743 -2.6423963147 H 2.6263828619 -2.7084743998 -2.3719421963 H 2.6974072890 -3.0031758580 0.7896921020 H -3.5523652381 -1.6327305909 1.2269893349 H -2.1751530092 0.8866775093 -1.1895827988 H -4.4423215946 0.1939369420 2.3829845916 H -4.6643863543 2.6379545417 2.7011949473 H -3.5954783620 4.2039793406 1.1213564913 H -2.0820776885 3.8612271975 -3.5232039406 H 0.0131445882 2.5093186901 -0.0345290037 H -0.0926732273 3.3629395489 -4.9038784610 H 1.9775774533 1.9838668100 -1.4189920543 H 1.9406134477 2.4119930568 -3.8588065894 --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 Cyhalothrin CONF37 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 Cyhalothrin CONF37 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 Cyhalothrin CONF37 octanol 0 1