%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization thiencarbazone-methyl CONF16 water 0 1 S 1.6333312337 0.1018914267 -1.7336758583 S 3.4508320638 -1.5927789801 1.6883561736 O 1.8932178079 -0.9711048006 -2.6673398295 O 2.0700326867 1.4433354659 -2.0591947090 O -5.0705651985 -1.1859612553 0.6322389059 O 2.2365785256 2.6372626285 1.9820003992 O -0.3366877864 -1.9074233769 -0.8444189077 O -2.1951861760 1.8438311001 -1.1928553052 O 0.7108885006 2.2268293695 0.4033072389 N -0.0244615600 0.2330531499 -1.5459068622 N -2.0561872695 -0.4357906395 -0.6802180953 N -3.9062823919 0.5819702582 -0.2543878871 N -2.8862240953 -1.3872696087 -0.1307725564 C 2.2512600544 -0.3447131001 -0.1541771244 C 2.8399965967 -1.5597524299 0.0869174314 C 2.3049152247 0.5570775281 0.9644908041 C 2.9397717063 -0.0074659263 2.0268630431 C -0.7580508355 -0.7916481547 -1.0169749234 C 3.0401604539 -2.7709040162 -0.7580381313 C -2.6628993103 0.8052884276 -0.7641732571 C -3.9668092035 -0.7345962574 0.1043070303 C 1.6640054390 1.8855416380 1.0600299067 C -4.9533403758 1.5705269546 -0.1078575918 C -5.0836965100 -2.5656679566 1.0203786062 C 1.6435754767 3.9129349728 2.2471433323 H -0.4027350424 1.1810634113 -1.5309467537 H 3.1060905373 0.4217458720 3.0027267907 H 3.7113568715 -2.5677974160 -1.5905316935 H 3.4808401712 -3.5751200798 -0.1712468481 H 2.0957380074 -3.1315310472 -1.1584732799 H -4.5933079821 2.5151529459 -0.5028823124 H -5.2079331419 1.7050053156 0.9402673755 H -5.8374421798 1.2743105453 -0.6662983180 H -6.0687358722 -2.7459928744 1.4377485443 H -4.3240004210 -2.7628735650 1.7756290875 H -4.9264491995 -3.2132104353 0.1589003596 H 2.2368144623 4.3542323938 3.0422366263 H 0.6114833748 3.8087013344 2.5808114545 H 1.6814563607 4.5556167430 1.3681534761 --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 thiencarbazone-methyl CONF16 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 thiencarbazone-methyl CONF16 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 thiencarbazone-methyl CONF16 water 0 1