%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization binapacryl CONF2 water 0 1 O -1.1497511453 0.4909022745 0.4505238339 O -0.1611622195 -3.3235520072 0.1057228895 O -1.2135416243 -2.0315300433 1.4448460347 O 4.9680722028 0.0730099468 -0.5283662058 O 4.5282142045 -1.9891543846 -0.1999908069 O -1.8640745029 -0.7328279688 -1.2856219558 N -0.3405286317 -2.2577191035 0.6410349385 N 4.2000314812 -0.8307264004 -0.3000017187 C 0.6337206965 2.6052921143 -0.1942168405 C 1.0506630862 1.1580871915 -0.0720430913 C 1.1926106538 3.4247106545 0.9743160845 C 1.0634891727 3.1888254673 -1.5380540184 C 0.1420387821 0.1450310964 0.2252830395 C 2.3876927825 0.8146582743 -0.2276608204 C 0.7279091727 2.9421739572 2.3385314486 C 0.5789075571 -1.1806828245 0.3118908206 C 2.7929806579 -0.5031501880 -0.1310386026 C 1.8994262353 -1.5251113777 0.1219383284 C -2.1375626029 -0.0216880436 -0.3522255379 C -3.4324157965 0.4354824572 0.1058781377 C -4.6062624959 -0.0233698649 -0.3686489587 C -5.8798585783 0.5153946071 0.1865437240 C -4.7582678286 -1.0684366640 -1.4287448905 H -0.4545805458 2.6617365852 -0.1457820309 H 0.8832893826 4.4629211352 0.8294595300 H 2.2861639831 3.4231826614 0.9293759039 H 2.1490254161 3.2257913562 -1.6418875165 H 0.6644602131 2.6095859226 -2.3710784247 H 0.6918420516 4.2094749447 -1.6345804943 H 3.1110813062 1.5923811113 -0.4314635480 H -0.3611039734 2.9410781470 2.4096390625 H 1.0759763112 1.9307220468 2.5550360982 H 1.1078727337 3.5900427484 3.1288645517 H 2.2173081276 -2.5551821124 0.1949952630 H -3.4331037059 1.1789461317 0.8930370125 H -5.7234943462 1.2944279286 0.9298137950 H -6.4589715824 -0.2927256998 0.6395607718 H -6.4974337798 0.9160249265 -0.6207290016 H -5.8003067707 -1.3686248109 -1.5212172924 H -4.1667369690 -1.9583428585 -1.2175473526 H -4.4363124015 -0.6904885069 -2.4003100586 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction binapacryl CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum binapacryl CONF2 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point binapacryl CONF2 water 0 1