%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Propargite CONF135 octanol 0 1 S 2.6997342106 1.9667095348 -1.2082823406 O 0.7474465101 -2.1350007020 -0.1165287573 O 3.0734925205 0.6842771850 -0.3079696644 O 1.9300922596 2.8959174389 -0.0841889622 O 1.6937034508 1.5824288787 -2.2042573162 C 1.8309893156 -1.3744522781 -0.6391439090 C 2.0677830842 -0.1733811204 0.2873316880 C 3.0408171076 -2.2922919704 -0.6928330968 C 2.5877329275 -0.5880626829 1.6526750872 C 3.5323093682 -2.7116778935 0.6883985992 C 3.8079823981 -1.4982893892 1.5688501333 C -4.6005360749 -0.1656708341 0.1545680237 C -0.5088656125 -1.6213492375 -0.1261914518 C -3.1706920734 -0.6769994652 0.0175507156 C -1.4078943997 -2.1649707602 0.7899266693 C -0.9512295902 -0.6238719145 -0.9840084350 C -2.7087806101 -1.7008163386 0.8509426498 C -2.2624152257 -0.1649692462 -0.9006081576 C -5.5822059208 -1.3059930565 -0.1426548383 C -4.8196034538 0.3358273630 1.5875562963 C -4.8962136666 0.9884053699 -0.8026880624 C 0.5196822551 3.1453745643 -0.1344615599 C -0.1813061221 2.4627791537 0.9421600396 C -0.7789916476 1.8959374158 1.8166273376 H 1.6018254601 -1.0312484947 -1.6523369628 H 1.1390755183 0.3871590182 0.4173631441 H 2.7993622564 -3.1639863629 -1.3057270886 H 3.8377275821 -1.7622401319 -1.2214250992 H 1.7778540545 -1.1034505329 2.1763356967 H 2.8019838128 0.3095920668 2.2373597040 H 2.7927094129 -3.3570614499 1.1706113942 H 4.4384306481 -3.3119590933 0.5811025391 H 4.6639615365 -0.9430750864 1.1739924281 H 4.0896493627 -1.8171069731 2.5746542270 H -1.0786358921 -2.9503779753 1.4598090854 H -0.2950779049 -0.1705495188 -1.7141012763 H -3.3731498422 -2.1476542941 1.5811673570 H -2.5542687192 0.6243721868 -1.5801773781 H -6.6143228321 -0.9614462660 -0.0438749232 H -5.4530586823 -2.1467845781 0.5410322862 H -5.4552647873 -1.6832586548 -1.1593790032 H -4.1322124891 1.1492103597 1.8305971196 H -4.6740769746 -0.4529019467 2.3274498344 H -5.8371743762 0.7136304871 1.7117657944 H -5.9231534982 1.3302888342 -0.6611547090 H -4.7957171752 0.6956592803 -1.8496626210 H -4.2428353628 1.8457691240 -0.6283695999 H 0.3939114090 4.2248538540 -0.0376021466 H 0.0908479379 2.8550886417 -1.0966170488 H -1.2943815152 1.3925769648 2.6042256510 --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 Propargite CONF135 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 Propargite CONF135 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 Propargite CONF135 octanol 0 1