%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization terbinafine CONF38 gas 0 1 N -1.9304453726 -1.1150430759 0.6112799517 C -1.8107102775 -0.2810671836 -0.5710329754 C -2.3836467920 1.1007127503 -0.4036465130 C -1.8617189433 2.0133561702 0.5587684494 C -2.4128693408 3.3198120837 0.6413225121 C 4.9561867695 -2.4710822309 -1.1862735980 C -1.2763670325 -2.3954692108 0.4244929515 C -3.4088909539 1.5051848402 -1.2178662360 C -0.8024096420 1.6764706516 1.4342885502 C -3.3001276467 -1.2751438511 1.0419201375 C -3.4705631110 3.6874356438 -0.2213434528 C -3.9591164364 2.7981756460 -1.1322957475 C -1.8903017622 4.2346988000 1.5828476057 C 5.4832508070 -3.7620505581 -1.8244031729 C 5.6022152608 -2.2722241222 0.1902478659 C 5.2840565455 -1.2752696178 -2.0896127961 C 0.2045084458 -2.2617024379 0.2843953197 C -0.3154499623 2.5860170808 2.3322685333 C -0.8638480218 3.8794167268 2.4110493661 C 3.5042066236 -2.5686372833 -1.0250114519 C 0.8995715771 -2.7411074706 -0.7493059398 C 2.3094393086 -2.6426825926 -0.8824267959 H -2.2960168838 -0.7535082479 -1.4437933237 H -0.7491311667 -0.2028442064 -0.8253900089 H -1.4857772635 -3.0028932638 1.3113608330 H -1.6845036996 -2.9546676345 -0.4368360985 H -3.8075411756 0.8116944834 -1.9486786446 H -0.3937378423 0.6772126366 1.4076080422 H -3.7453627249 -0.3060178581 1.2617849846 H -3.3296748998 -1.8650685767 1.9585756582 H -3.9381604162 -1.7768932549 0.2965890541 H -3.8851237023 4.6855747227 -0.1486620110 H -4.7682238098 3.0792966913 -1.7931925313 H -2.3185377802 5.2283326026 1.6364873207 H 5.0361784614 -3.9295420064 -2.8043732490 H 5.2624761900 -4.6286292018 -1.2011084849 H 6.5658760881 -3.7027453180 -1.9513603416 H 5.3765822128 -3.1057618769 0.8552940852 H 6.6870031483 -2.2011713919 0.0911948493 H 5.2443972436 -1.3575998619 0.6633203609 H 6.3645158950 -1.1865484259 -2.2185128915 H 4.8336102667 -1.3908856804 -3.0754403492 H 4.9163765426 -0.3438109189 -1.6591617495 H 0.7237044867 -1.7535272938 1.0907007745 H 0.4945679634 2.3075609788 2.9936366772 H -0.4715018228 4.5886759016 3.1279478084 H 0.3708933570 -3.2419479693 -1.5560152598 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction terbinafine CONF38 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 terbinafine CONF38 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point terbinafine CONF38 gas 0 1