%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Phosalone CONF50 water 0 1 Cl 4.8270395754 -2.2127201071 -0.9955612666 S -0.6561639337 1.2427752382 2.1236449577 S -3.0450299447 -0.9994632149 2.3370193433 P -2.0617429215 0.0942250124 1.1008167368 O 0.8097329831 0.7436825515 -2.2380548084 O -1.2734120653 -0.6744844613 -0.0658758184 O -2.8598392598 1.1882693331 0.2654920676 O -0.8968579840 2.1870166109 -1.9703402352 N 0.6141664480 1.7196855704 -0.2684908409 C 1.6890618187 0.8489417822 -0.1816582947 C -0.0068237731 2.3805555951 0.8342227385 C 1.7927393700 0.2530877778 -1.4254560465 C 0.0587305801 1.6187858428 -1.5155330115 C 2.5578411287 0.5236632036 0.8368262896 C 2.7357665580 -0.6932510488 -1.7329916825 C 3.5293704862 -0.4341791825 0.5591483177 C 3.6060188353 -1.0226712352 -0.6967278453 C -0.5241987153 -1.8843989153 0.1764010803 C -4.1447450939 0.9207284249 -0.3434460683 C -0.4738581561 -2.6757256790 -1.1041311778 C -4.0430392170 0.0520245841 -1.5728148003 H 0.7195969380 2.9963617901 1.3643930955 H -0.7949085611 3.0344478039 0.4714211836 H 2.5017368931 0.9779498662 1.8159992344 H 2.7933689476 -1.1542675600 -2.7090424018 H 4.2279126555 -0.7187408029 1.3333887387 H 0.4765580820 -1.6131957052 0.5185336789 H -1.0064241673 -2.4629823842 0.9669805402 H -4.8064755570 0.4763441516 0.4025600719 H -4.5339733391 1.9052147204 -0.5937082234 H -0.0186655310 -2.1093317238 -1.9162888599 H 0.1276061154 -3.5703717262 -0.9432480132 H -1.4704039968 -2.9911480430 -1.4138639507 H -5.0231842707 0.0104348281 -2.0481884744 H -3.3376790197 0.4619598983 -2.2956418563 H -3.7503981252 -0.9707453262 -1.3364553420 --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 Phosalone CONF50 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 Phosalone CONF50 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 Phosalone CONF50 water 0 1