%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Cyphenothrin_RR CONF24 octanol 0 1 O -0.9880527998 1.0565666207 1.3361264368 O -0.7775454385 2.2206891248 -0.5588715523 O -1.6671349315 -3.1253038277 -1.4929059876 N -3.4027299394 0.2929560809 3.4381191012 C 2.1233013406 0.9355200925 -0.3336726571 C 2.1763124840 2.4106719349 -0.0699058084 C 1.1713780168 1.5614506456 0.6770871977 C 1.6094110205 0.4640545897 -1.6714590307 C 3.1842220169 0.0312602403 0.2427843295 C 3.2716056308 3.0446622700 0.6938644110 C -0.2633524342 1.6786332817 0.3846292897 C 4.0237911798 4.0762387451 0.2975396026 C 3.8979018267 4.7644377788 -1.0269670220 C 5.0859964963 4.6369633948 1.1952700394 C -2.3869981120 0.9964337166 1.1342237286 C -2.7979977978 -0.0116859158 0.0801355288 C -2.9408473260 0.6033375349 2.4333819477 C -1.9870441029 -1.1072587202 -0.1907767133 C -4.0085923349 0.1578182181 -0.5725713093 C -2.4029031195 -2.0394541486 -1.1326130111 C -4.4139740715 -0.7880315408 -1.5040234445 C -3.6210429280 -1.8855564731 -1.7876666374 C -0.5212029544 -3.4495171805 -0.8089480938 C -0.5772658734 -3.8839157695 0.5083906752 C 0.6848716364 -3.3848171335 -1.4887503173 C 0.5976833592 -4.2454186910 1.1508217694 C 1.8529279687 -3.7608638931 -0.8380603032 C 1.8141363912 -4.1850174806 0.4825648359 H 1.7443219059 3.0130290999 -0.8622232534 H 1.3996548795 1.3340379626 1.7128112806 H 1.0843819827 -0.4889892528 -1.5783124718 H 0.9370529891 1.1729786006 -2.1506816350 H 2.4508077237 0.3075143509 -2.3492464209 H 4.0594434385 0.0077042795 -0.4097514033 H 3.5170728596 0.3415983091 1.2323364637 H 2.8093894703 -0.9909647847 0.3280672808 H 3.4686842695 2.6272824350 1.6772777823 H 3.1902731434 4.2893874698 -1.7038267012 H 3.5881664364 5.8048954992 -0.8970672386 H 4.8658899657 4.7944759413 -1.5335156597 H 6.0732807882 4.5645876983 0.7310810487 H 4.9145934547 5.6992975672 1.3895898465 H 5.1280312808 4.1232534128 2.1558020450 H -2.7979941622 1.9812552084 0.8860407470 H -1.0432789461 -1.2276293875 0.3247616759 H -4.6314138175 1.0176485827 -0.3594415583 H -5.3572921450 -0.6664732517 -2.0200240385 H -3.9354461369 -2.6193716139 -2.5191793594 H -1.5259814924 -3.9383334080 1.0281251068 H 0.7087319283 -3.0515855429 -2.5187528391 H 0.5589761493 -4.5797203312 2.1794114931 H 2.7954873892 -3.7149406901 -1.3681943971 H 2.7265392775 -4.4722104743 0.9886223153 --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 Cyphenothrin_RR CONF24 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 Cyphenothrin_RR CONF24 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 Cyphenothrin_RR CONF24 octanol 0 1