%chk=/usit/abel/u1/lluisas/Hydrogenation/Amide/Morpholidine-prot-methylformanilide-2-TS.chk
%nproc=16
%mem=48GB
#p opt=(modredundant,noeigentest,calcfc,ts) freq=noraman temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M06 gen scf=(maxcyc=400,XQC) int=ultrafine

Benchmark H H R B3LYP D3 singlet

0 1
 C                  1.26032700    2.14549600   -0.23061600
 H                 -1.12109400    2.72408800    0.33773100
 H                 -0.51842600    0.46453800   -0.15751200
 O                  0.38776300    3.05671600   -0.19481800
 O                 -2.04299900    2.39639500    0.55240400
 N                 -1.61972400    0.16745500   -0.11708100
 C                 -1.84303300   -0.86196900   -1.16531400
 H                 -1.74422800   -0.38300500   -2.14665000
 H                 -1.04075700   -1.60264800   -1.05684700
 C                 -1.87347700   -0.40640700    1.23098000
 H                 -1.80462000    0.40407500    1.96284200
 H                 -1.06534500   -1.12396500    1.42465600
 N                  0.92487300    0.85567200   -0.19637600
 C                  1.86580600   -0.17608700   -0.07280200
 C                  2.76372500   -0.25312500    1.00483600
 C                  1.85622100   -1.22785300   -1.00239400
 C                  3.63783600   -1.32982400    1.12763600
 H                  2.76197900    0.53931500    1.75242500
 C                  2.72585200   -2.30747700   -0.87227900
 H                  1.16237700   -1.17506500   -1.84133900
 C                  3.62503600   -2.36472900    0.19218100
 H                  4.32878100   -1.36474600    1.96843700
 H                  2.70439100   -3.10670600   -1.61128000
 H                  4.30608800   -3.20686600    0.29414900
 C                 -2.35838400    1.45401400   -0.38617600
 H                 -3.43732800    1.26163300   -0.37021600
 H                 -2.06040000    1.73847500   -1.40882200
 C                  2.69737100    2.59289800   -0.35636700
 H                  3.07813000    2.89985500    0.62546900
 H                  3.36631300    1.82518400   -0.75679100
 H                  2.72630100    3.47632600   -1.00174500
 C                 -3.21747800   -1.09803900    1.28561000
 H                 -4.04136600   -0.37125300    1.17402300
 H                 -3.33837600   -1.59117400    2.25494900
 C                 -3.18901700   -1.53621700   -1.00399300
 H                 -3.27619100   -2.35447600   -1.72563800
 H                 -4.01666500   -0.83180600   -1.19561400
 O                 -3.32105400   -2.09907900    0.28793400

B 3 13 B
B 3 6 B

N C H O 0
6-31+G**
******

--Link1--
%nproc=16
%mem=48GB
%chk=/usit/abel/u1/lluisas/Hydrogenation/Amide/Morpholidine-prot-methylformanilide-2-TS.chk
#p m06/gen geom=check guess=read SCRF=(SMD,Solvent=TetraHydroFuran) scf=(maxcyc=400,XQC) int=ultrafine

single point

0 1

N C H O 0
6-311+G**
******