Gaussian 16 GINC-COMET-08-51 VOLGA Title Card Required ES64L-G16RevC.01 RB3LYP 6-31G(d) FOpt # opt=(calcfc,tight,noeigen) freq=noraman b3lyp/6-31g(d) geom=connectivityint=ultrafine g16 Output=n2-gas.log PT61.300S 2020-07-22T16:32:28.000+02:00 0.000 0.000 0.000 0.000 0.000 0.000 8.370 -0.000 8.370 -0.000 -0.000 26.221 0 1-SGG -109.5241287 7.53E-9 2.918E-7 -0.7722739,0.386137,0.386137,0.,0.,0. D*H [C*(N1.N1)] 0. 0. 0. 28.0134 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.1,2.1/rA:2N1N1/rB:s1;/rC:;; Gaussian 16 GINC-COMET-08-51 VOLGA Title Card Required ES64L-G16RevC.01 RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 1/7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/7=10,10=4,11=1,30=1/3 99//99 Title Card Required Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "n2.chk" PT29.100S 2020-07-22T16:32:30.000+02:00 6.138 0.000 6.138 -0.000 0.000 13.334 8.399 -0.000 8.399 -0.000 -0.000 27.340 0 1-SGG -109.5241287 2.508E-10 2.925E-7 0.0055982 0.0079588 -109.5161699 -109.5152257 -109.5369802 -0.7722739,0.386137,0.386137,0.,0.,0. D*H [C*(N1.N1)] 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 13.3337694|0.|6.1378891|0.|0.|6.1378891 28.0134 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.1,2.1/rA:2N1N1/rB:s1;/rC:;;