%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Hexythiazox CONF1 gas 0 1 Cl -5.5409522827 -2.7840527459 0.0091177823 S -1.1804896089 2.3865690645 1.3675682526 O 1.6351347373 0.2505069260 -1.9168979973 O 1.1791553981 1.4636749957 2.0219704020 N 2.5791429719 0.1180819714 0.1440925874 N 0.5286397272 1.2028943396 -0.1812875319 C 3.7461375869 -0.6512251043 -0.2398920232 C 5.0262961690 0.1551537158 -0.0289984472 C 3.7971640727 -1.9677691960 0.5342200593 C 6.2615260104 -0.6619551975 -0.3948575475 C 5.0332802593 -2.7815414544 0.1657591091 C 6.3106601957 -1.9769988412 0.3757826419 C -0.4888872107 1.6954299554 -1.1089962866 C -1.7730146457 1.8916449125 -0.2875729134 C 1.6327997590 0.4898268009 -0.7286502871 C -0.0458748748 2.9852752423 -1.7820184988 C 0.3866751345 1.6033302189 1.1245611589 C -2.6904702300 0.7050682841 -0.2155879563 C -2.2159776042 -0.5932763248 -0.0472998143 C -4.0633168784 0.8982257996 -0.3086836029 C -3.0867403922 -1.6663397820 0.0181457220 C -4.9494023664 -0.1647480374 -0.2357778809 C -4.4526968548 -1.4465852333 -0.0744176770 H 3.6477315757 -0.8756430167 -1.3037238958 H 5.0907229803 0.4635156677 1.0212063482 H 4.9826895989 1.0716124354 -0.6216922417 H 2.8875976083 -2.5404171144 0.3395354262 H 3.8098980328 -1.7543141059 1.6097043515 H 7.1636395393 -0.0756844155 -0.2076703805 H 6.2502072687 -0.8722097174 -1.4696346606 H 4.9654247554 -3.0882176733 -0.8834743213 H 5.0604373488 -3.7024187952 0.7521102555 H 7.1811510308 -2.5620639260 0.0709310257 H 6.4370942337 -1.7688355429 1.4436226002 H -0.6627180086 0.9330368174 -1.8671328280 H 2.4927437126 0.4183721894 1.1057815553 H -2.3226335886 2.7397204819 -0.6989591348 H 0.8874585378 2.8351075695 -2.3205773244 H -0.7959347997 3.3085001163 -2.5043754914 H 0.0935228251 3.7851351149 -1.0534122690 H -1.1543439967 -0.7856444633 0.0335291126 H -4.4579485565 1.8989174569 -0.4391185269 H -2.7052110144 -2.6700466894 0.1427109136 H -6.0147401133 0.0039741911 -0.3076617614 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Hexythiazox CONF1 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Hexythiazox CONF1 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Hexythiazox CONF1 gas 0 1