%mem=1gb
%nproc=10
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

HEPES_166367

0 1
S -4.2392 -2.4170 -1.3316
C -3.0338 -1.8310 -0.1173
O -3.4804 -2.8268 -2.6696
O -5.0004 -3.6998 -0.7847
O -5.3001 -1.2835 -1.6766
C -2.3446 -0.5139 -0.5644
N -1.1171 -0.0294 0.1365
C -0.1468 -0.9693 0.7477
C -1.0734 1.3383 0.7126
C 1.3064 -0.4374 0.6631
C 0.3501 1.9540 0.6306
N 1.5465 1.0439 0.6299
C 2.6267 1.4741 -0.3224
C 4.0390 0.8946 -0.0692
O 4.9550 1.3554 -1.0573
H -3.5357 -1.6873 0.8413
H -2.3211 -2.6462 -0.0018
H -2.0342 -0.6145 -1.6056
H -3.1236 0.2536 -0.5525
H -0.4348 -1.1494 1.7870
H -0.1660 -1.9388 0.2444
H -1.4192 1.2989 1.7489
H -1.7608 2.0088 0.1873
H 1.8551 -0.8272 1.5250
H 1.7504 -0.9253 -0.2101
H 0.4711 2.6256 1.4852
H 0.3506 2.6105 -0.2460
H 1.9666 1.2293 1.5442
H 2.3223 1.2258 -1.3445
H 2.7484 2.5611 -0.2876
H 4.3986 1.2025 0.9140
H 4.0394 -0.1950 -0.1121
H 5.8051 0.9155 -0.8444

--link1--
%mem=1gb
%nproc=10
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

HEPES_166367

0 1