%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF171/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF171 gas 0 1 O 0.5111102191 -0.9366922531 0.8474007565 O -2.4296231473 -0.9791317455 -0.0742731716 O -0.2337317198 -0.5329847363 2.9178214157 O -0.3077189586 2.6246671965 -1.8503036961 N -0.3201455305 1.5610177324 0.1451410987 N 1.7035791445 2.2304232317 -0.8739160363 N 3.8261694070 1.6260170520 -0.8707863107 C 0.2696092127 1.3226299702 1.4528473791 C -0.2724342573 2.2571750308 2.5339135846 C -1.7615873509 1.3480554036 0.0071521476 C 0.1326096531 -0.1495808322 1.8438725257 C 0.2873294970 2.1581988705 -0.9103191910 C -0.1137099060 3.7236219768 2.1623278528 C -2.1108610145 0.1314873823 -0.7744309005 C 0.4368800774 -2.3537467943 1.0325678090 C 0.9260294591 -3.0001581374 -0.2458762192 C -2.1763175517 -0.1280413141 -2.1027794852 C 0.8338373573 -4.5268941206 -0.1793671357 C 2.4228360553 3.3168691579 -1.3169525726 C 2.6140123123 1.2328619809 -0.6398058147 C -2.5554341289 -1.4979626004 -2.2229648509 C -2.6964750863 -1.9574496729 -0.9581523420 C 3.7232457170 2.9267642714 -1.2826859159 C -0.5763431395 -5.0258750057 -0.2058912030 C -1.1780207472 -5.6853233633 0.7753603041 H 1.3413011549 1.5195457502 1.3811869778 H -1.3162065254 2.0334974842 2.7631241478 H 0.2750667968 2.0463373871 3.4536285506 H -2.2114719561 2.2239239945 -0.4584586912 H -2.1914185816 1.2676837616 1.0057344635 H -0.7257255486 4.0008909163 1.3034164592 H -0.4153510591 4.3618036885 2.9919681971 H 0.9226991807 3.9687489647 1.9225297328 H -0.5907642941 -2.6425298157 1.2598031300 H 1.0579993206 -2.6500572963 1.8827554782 H 1.9640369704 -2.7098871461 -0.4275598084 H 0.3402838665 -2.6288350495 -1.0917598244 H -1.9746465324 0.5726490956 -2.8955386107 H 1.3474949644 -4.8976174188 0.7123959413 H 1.3723080403 -4.9402359926 -1.0365819779 H 1.9477892487 4.2389617839 -1.6018219813 H 2.3152321146 0.2414053995 -0.3388528525 H -2.7129921419 -2.0569630612 -3.1303562228 H -2.9782129256 -2.9129009090 -0.5474166840 H 4.5944629791 3.5094659747 -1.5347163519 H -1.1321365875 -4.8108357863 -1.1150690486 H -2.2025141253 -6.0216612548 0.6905956923 H -0.6665372483 -5.9237366744 1.7001548510 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF171/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF171 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF171/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF171 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF171/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF171 gas 0 1