%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Cyphenothrin_RR CONF23 octanol 0 1 O -1.1583616525 1.2055151424 1.2853897518 O -0.8249200159 2.3317972030 -0.6167442870 O -1.5351780224 -2.9817098206 -1.5492375564 N -3.7336996473 0.7106903007 3.2898044308 C 2.0338596577 0.9967903225 -0.1772084363 C 2.1050905694 2.4777105100 0.0388090077 C 1.0394454073 1.6860440145 0.7516200849 C 1.5966832444 0.4862347852 -1.5267998091 C 3.0409887869 0.1040464051 0.5021982649 C 3.1882516374 3.1088019708 0.8335838053 C -0.3730428697 1.8061214243 0.3669000132 C 4.2633138861 3.7098536623 0.3168628975 C 4.5369552724 3.8021664477 -1.1527419062 C 5.2986550030 4.3414714942 1.1967729855 C -2.5406491111 1.1360213461 1.0043065512 C -2.9075984903 0.0180738241 0.0454734417 C -3.1900757206 0.8976291880 2.2959843019 C -1.9942563083 -0.9782133111 -0.2692165618 C -4.1907336956 0.0000453764 -0.4839813742 C -2.3781921910 -1.9989101215 -1.1317757259 C -4.5615201695 -1.0326115656 -1.3315162203 C -3.6639048264 -2.0352114395 -1.6576310200 C -0.3850596313 -3.2813572392 -0.8662814925 C -0.3979872260 -3.5922794522 0.4876544520 C 0.7926045877 -3.3346017568 -1.5970558573 C 0.7902078628 -3.9454101814 1.1104767182 C 1.9716635151 -3.7040682390 -0.9645766410 C 1.9769704920 -4.0032036444 0.3906184041 H 1.7417491099 3.0618110301 -0.8020343781 H 1.2002682152 1.4897706972 1.8064449133 H 1.0825699769 -0.4733331740 -1.4408213284 H 0.9416612910 1.1744388843 -2.0575124275 H 2.4757997367 0.3278081662 -2.1552770111 H 3.3129989659 0.4562297788 1.4969405732 H 2.6465759824 -0.9092593348 0.6058222763 H 3.9573053873 0.0430743966 -0.0890412731 H 3.0864859016 3.0747084371 1.9146565695 H 5.4973678367 3.3372996585 -1.3916063911 H 3.7779256997 3.3200210002 -1.7669218560 H 4.6148749270 4.8451024056 -1.4711857988 H 5.4064904531 5.4064765714 0.9742611730 H 5.0565371967 4.2433046996 2.2550735659 H 6.2815309935 3.8915693696 1.0324104773 H -2.9183808547 2.0901518613 0.6203058132 H -0.9945086975 -0.9626009526 0.1434750953 H -4.8980162504 0.7814136848 -0.2340948996 H -5.5621437175 -1.0595148181 -1.7423933855 H -3.9521711711 -2.8407033733 -2.3212616521 H -1.3210671050 -3.5607935485 1.0531862430 H 0.7832023387 -3.0975029612 -2.6536259219 H 0.7841558399 -4.1815571397 2.1666928365 H 2.8891807231 -3.7513537009 -1.5368006966 H 2.8988297536 -4.2838613176 0.8829724674 --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 CONF23 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 CONF23 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 CONF23 octanol 0 1