%mem=1gb
%nproc=4
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

kanamycin_4946

0 1
C -1.5648 1.2177 -1.4717
C -0.1195 0.6363 -1.4085
O -2.4040 0.5834 -0.4714
C -1.6119 2.7498 -1.1800
C 1.0925 1.5065 -1.8491
O -0.0633 -0.5787 -2.1582
C -2.9849 -0.7303 -0.6015
C -0.5064 3.5494 -1.9214
N -2.9093 3.3615 -1.4998
O 2.4004 0.9729 -1.4816
C 0.8874 3.0100 -1.5261
O -4.2162 -0.4716 0.1063
C -2.2213 -1.9737 -0.0219
C 2.8283 0.5371 -0.1625
N 1.9730 3.8029 -2.1275
C -5.0312 -1.5664 0.5694
C -2.6852 -2.3619 1.4056
O -0.8043 -1.8617 0.0207
O 3.9232 -0.3755 -0.4014
C 3.2123 1.6336 0.8877
C -4.2280 -2.5298 1.5043
C -5.7790 -2.2511 -0.6041
N -1.9952 -3.5783 1.8741
C 4.6465 -0.9155 0.7325
C 4.7035 1.6224 1.3077
O 3.0241 2.9719 0.4510
O -4.5859 -2.3501 2.8766
O -6.6070 -1.3150 -1.2867
C 5.2757 0.2151 1.6107
C 3.8430 -1.9512 1.5676
O 4.8793 2.4936 2.4282
O 6.6932 0.2894 1.4426
N 3.3601 -3.0784 0.7670
H -1.9772 1.0745 -2.4751
H 0.0337 0.4348 -0.3518
H -1.4785 2.9069 -0.1039
H 1.1095 1.4645 -2.9429
H -0.2652 -0.3272 -3.0849
H -3.2397 -0.9078 -1.6509
H -0.6414 3.4886 -3.0050
H -0.5652 4.6053 -1.6400
H -3.6365 2.8461 -1.0011
H -3.0706 3.2420 -2.5017
H 0.9121 3.1456 -0.4488
H -2.4276 -2.8226 -0.6812
H 2.0583 -0.1098 0.2599
H 1.8308 4.7815 -1.8729
H 1.8875 3.7309 -3.1434
H -5.8121 -1.0889 1.1675
H -2.3688 -1.5523 2.0710
H -0.4638 -2.7338 0.3111
H 2.5778 1.4923 1.7690
H -4.4885 -3.5661 1.2703
H -5.0773 -2.6826 -1.3198
H -6.4191 -3.0534 -0.2310
H -2.3604 -3.8147 2.7984
H -2.2509 -4.3410 1.2424
H 5.4607 -1.4849 0.2757
H 5.2771 2.0439 0.4747
H 3.0555 3.5275 1.2571
H -5.5502 -2.5150 2.9247
H -7.0721 -1.8358 -1.9744
H 5.1238 0.0082 2.6735
H 4.4742 -2.3677 2.3566
H 2.9857 -1.4807 2.0513
H 5.8406 2.5049 2.6082
H 7.0407 -0.5893 1.6977
H 2.8843 -3.7140 1.4116
H 4.1879 -3.5743 0.4292

--link1--
%mem=1gb
%nproc=4
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

kanamycin_4946

0 1