%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Propargite CONF135 gas 0 1 S 2.7940748687 1.9215713088 -1.2927092592 O 0.6912710237 -2.0631379028 0.0596764494 O 3.1416076220 0.5901705070 -0.4583067501 O 2.3873244725 2.9066855929 -0.0192423679 O 1.5716652189 1.7180445059 -2.0695770445 C 1.7536545917 -1.3792916038 -0.5808976639 C 2.1234348423 -0.1484270091 0.2588821972 C 2.9138515506 -2.3581034699 -0.6808137976 C 2.7046563992 -0.5286609692 1.6094471011 C 3.4734264912 -2.7419290933 0.6856713557 C 3.8689061320 -1.5067421418 1.4887010441 C -4.7280078017 -0.2989469435 0.1663826708 C -0.5687478979 -1.5707709594 0.0229607901 C -3.2666963354 -0.7270906252 0.0942349391 C -1.4776136534 -2.1598194516 0.9020962969 C -1.0120140991 -0.5574997410 -0.8140179510 C -2.7921054829 -1.7418848281 0.9312247512 C -2.3440500969 -0.1568479391 -0.7713422587 C -5.6276594682 -1.4959769161 -0.1706354635 C -5.0465263236 0.1945798690 1.5837927978 C -5.0474456054 0.8310453980 -0.8126259938 C 1.1072658179 3.5309231001 0.0273375799 C 0.0949789526 2.7251206686 0.6944401120 C -0.7500877407 2.0659568089 1.2338013040 H 1.4607851522 -1.0646325898 -1.5891088514 H 1.2399881306 0.4778044255 0.4060623192 H 2.5843001191 -3.2427596670 -1.2299127329 H 3.6988763616 -1.8940812981 -1.2833705893 H 1.9034664926 -0.9780142222 2.2020716718 H 3.0031761573 0.3809501666 2.1346584714 H 2.7304646045 -3.3213835045 1.2394454856 H 4.3377902367 -3.3963324905 0.5536865239 H 4.7189964559 -1.0119544946 1.0111173907 H 4.2051569983 -1.7969182518 2.4863445256 H -1.1388067925 -2.9499492732 1.5600385750 H -0.3455974531 -0.0388409348 -1.4897033405 H -3.4639694290 -2.2263120561 1.6298254524 H -2.6387534786 0.6416076209 -1.4380065310 H -6.6811395442 -1.2115737647 -0.1256207167 H -5.4835320271 -2.3252193478 0.5228870862 H -5.4230709484 -1.8683187750 -1.1751568864 H -4.4305049389 1.0560916089 1.8480983552 H -4.8757019285 -0.5762474973 2.3361166816 H -6.0924688600 0.4990649196 1.6606186261 H -6.0983481388 1.1112977660 -0.7256512801 H -4.8757773158 0.5359324988 -1.8490298196 H -4.4551623368 1.7257974634 -0.6126293544 H 1.2649382280 4.4578012366 0.5805960157 H 0.7542047468 3.8010811118 -0.9715835265 H -1.4970260114 1.4506515070 1.6779145166 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Propargite CONF135 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 Propargite CONF135 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Propargite CONF135 gas 0 1