%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Propargite CONF137 gas 0 1 S 2.8133126449 1.8164800068 -1.4470101507 O 0.6699065420 -2.0691273764 0.1774814342 O 3.1298402137 0.5336630422 -0.5299547301 O 2.4563459927 2.8974824974 -0.2380791400 O 1.5758576087 1.6005746467 -2.1962812502 C 1.7159159388 -1.4161545239 -0.5182930233 C 2.1037774869 -0.1386568767 0.2404344257 C 2.8788267526 -2.3956083284 -0.5800031341 C 2.6918880416 -0.4413800789 1.6073453706 C 3.4576557516 -2.7004443486 0.7988823915 C 3.8563634529 -1.4234243592 1.5319078617 C -4.7502812293 -0.3004217129 0.2426721083 C -0.5949750170 -1.5905756168 0.1441720861 C -3.3020161665 -0.7774215634 0.2227932484 C -1.4953615319 -2.1896051583 1.0188234164 C -1.0495128572 -0.5762091053 -0.6925564368 C -2.8192979529 -1.7871887956 1.0527533941 C -2.3813600903 -0.1922427570 -0.6425402380 C -5.3585033666 -0.4386389990 -1.1590115517 C -5.6112495446 -1.1083247370 1.2136623053 C -4.7927068090 1.1704195645 0.6772864849 C 1.1984202400 3.5666256398 -0.2206191045 C 0.1637647505 2.8378804130 0.4978769794 C -0.7053771950 2.2498627921 1.0797069171 H 1.4021157681 -1.1598244166 -1.5370973183 H 1.2327812951 0.5115665364 0.3537746803 H 2.5448228623 -3.3110972351 -1.0726952720 H 3.6537864649 -1.9649836655 -1.2187885394 H 1.8949595435 -0.8575371647 2.2291596205 H 2.9933387172 0.4962765251 2.0787534325 H 2.7251434793 -3.2534206490 1.3921013545 H 4.3240611483 -3.3564725660 0.6911500364 H 4.7026981975 -0.9533657565 1.0239084648 H 4.1992227904 -1.6597373460 2.5413744745 H -1.1487567370 -2.9792014062 1.6733180364 H -0.3901525286 -0.0537072533 -1.3727618838 H -3.4790113090 -2.2852995707 1.7498761139 H -2.6921164746 0.6066038850 -1.3049868184 H -6.3979747832 -0.1038790635 -1.1611483134 H -5.3390474096 -1.4767215715 -1.4932401622 H -4.8234192446 0.1557350101 -1.9000168387 H -5.2624787810 -1.0205719460 2.2441668930 H -5.6368019530 -2.1677890571 0.9528155168 H -6.6391500912 -0.7433291140 1.1897274091 H -5.8194148695 1.5425327455 0.6871971103 H -4.2174471770 1.8113517188 0.0078342925 H -4.3870673487 1.2925796394 1.6835242260 H 1.3916758233 4.5188428387 0.2756788410 H 0.8460695479 3.7895088591 -1.2314382709 H -1.4743762379 1.7049368991 1.5743178496 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Propargite CONF137 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 CONF137 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 CONF137 gas 0 1