%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Amitraz CONF4 gas 0 1 N 0.0853276366 -1.5455076363 -1.0918002955 N 1.7284085690 -0.1620586287 -0.2179816722 N -2.1436712870 -1.1538586679 -0.7310264188 C 3.5463472386 0.6240918367 1.1279703567 C -4.2503250965 -0.8797616025 0.3793869608 C 3.0720443872 0.1906790690 -0.1198803898 C -3.1760859644 -0.3112138650 -0.3211040330 C 5.7639301000 0.9465978705 0.1665680440 C -5.3258264973 1.3058103062 0.4925995477 C 4.8794249462 0.9832744497 1.2435535163 C -5.2938413879 -0.0582513158 0.7765495337 C 3.9411580459 0.1666236754 -1.2065244936 C -3.2015591831 1.0480944101 -0.6197495174 C 5.2705469499 0.5357641474 -1.0626537914 C -4.2614525249 1.8450590051 -0.2153678274 C 2.6211347127 0.6734293954 2.3057065690 C -4.2433462631 -2.3422205713 0.7067547241 C 7.1940318608 1.3682363991 0.3389648296 C -6.4951734413 2.1479250264 0.9134352812 C 1.3938337601 -1.1817954930 -0.8867006225 C -0.9433589672 -0.7657362751 -0.6205782038 C -0.2382094700 -2.7937946537 -1.7483911164 H 5.2454927037 1.3082361773 2.2120956699 H -6.1182116490 -0.4986401746 1.3280773780 H 3.5681181708 -0.1092684234 -2.1857902563 H -2.3988516701 1.4830443062 -1.2031721169 H 5.9244661194 0.5141141020 -1.9262641422 H -4.2595088191 2.8989575688 -0.4667436170 H 2.2632774191 -0.3204544693 2.5787375771 H 3.1168457508 1.0995404602 3.1770476117 H 1.7371710438 1.2737009746 2.0884859613 H -4.0786584332 -2.9455117985 -0.1862972161 H -3.4436412486 -2.5928559689 1.4058547345 H -5.1860687584 -2.6485785376 1.1584692927 H 7.7830038932 1.1620211066 -0.5539309896 H 7.2726532156 2.4379476954 0.5417034154 H 7.6674931672 0.8477998616 1.1725829577 H -6.2702980464 3.2113503620 0.8393891272 H -7.3694441325 1.9559727823 0.2882358101 H -6.7863862907 1.9441001540 1.9444298893 H 2.1106855750 -1.8647766662 -1.3510466222 H -0.6196424148 0.1664318425 -0.1585353052 H -0.7313320091 -3.4816574707 -1.0622159402 H 0.6771798002 -3.2551587095 -2.1120353415 H -0.9076076431 -2.6232264787 -2.5895799356 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Amitraz CONF4 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 Amitraz CONF4 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Amitraz CONF4 gas 0 1