%mem=1gb %nproc=4 %chk=temp.chk #t b3lyp/6-31g* opt=(gdiis,loose) glycogen_3482 0 1 C -0.0962 1.2195 -1.4355 C 1.1723 0.3319 -1.2107 O -1.0344 0.8753 -0.3850 C 0.2550 2.7397 -1.4248 O 2.3614 0.8438 -1.8502 C 1.0781 -1.1319 -1.6970 C -2.4639 1.0323 -0.4913 C 1.6208 3.1151 -2.0580 O -0.7585 3.4879 -2.0955 C 2.7412 2.1896 -1.5298 O 0.0900 -1.9073 -0.9896 O -2.8894 -0.1840 0.1619 C -3.0704 2.3124 0.1745 O 1.9427 4.4801 -1.7947 O 2.9546 2.3938 -0.1172 C 0.0897 -3.3373 -1.2069 C -4.2298 -0.3018 0.6843 C -3.5728 2.0431 1.6152 O -2.1839 3.4229 0.2180 C 4.0242 1.7297 0.5906 O -0.4076 -3.9919 -0.0216 C -0.6687 -3.8240 -2.4768 C -4.5906 0.8716 1.6559 C -5.2637 -0.5433 -0.4454 O -4.1547 3.2199 2.1789 C 3.6202 1.7152 2.1031 C 5.3831 2.4609 0.3563 C -1.8229 -3.9350 0.2526 C -2.2057 -3.8113 -2.2698 O -0.3315 -3.0815 -3.6460 O -4.6947 0.4328 3.0110 O -4.9604 -1.7210 -1.1824 O 4.7322 1.4361 2.9778 C 2.5321 0.6844 2.5000 C 6.4640 2.1433 1.4238 O 5.9213 2.1493 -0.9281 C -2.6107 -4.5261 -0.9532 C -2.0906 -4.6807 1.5823 O -2.8399 -4.4420 -3.3814 C 5.8870 2.2796 2.8517 O 2.9072 -0.6528 2.1763 O 7.6004 2.9909 1.2670 O -4.0186 -4.4350 -0.7483 O -1.3912 -4.0929 2.6744 O 5.5918 3.6333 3.1947 H -0.4998 0.9633 -2.4202 H 1.3767 0.2714 -0.1437 H 0.2898 3.0732 -0.3844 H 2.0636 -1.5872 -1.5490 H 0.8808 -1.1186 -2.7696 H -2.7808 0.9673 -1.5364 H 1.5561 3.0021 -3.1448 H -0.7592 3.1596 -3.0190 H 3.6480 2.4207 -2.0916 H -3.9269 2.6354 -0.4253 H 2.8075 4.6311 -2.2308 H 1.1188 -3.7044 -1.2637 H -4.2104 -1.2283 1.2648 H -2.7016 1.7938 2.2291 H -2.7100 4.1722 0.5682 H 4.1338 0.6923 0.2590 H -0.3576 -4.8538 -2.6734 H -5.5774 1.2731 1.4044 H -5.2884 0.2990 -1.1393 H -6.2638 -0.6688 -0.0236 H -4.3829 2.9828 3.1019 H 3.2235 2.7007 2.3701 H 5.2004 3.5390 0.3657 H -2.1175 -2.8919 0.3985 H -2.5546 -2.7749 -2.2459 H -0.8939 -3.4427 -4.3649 H -5.3961 -0.2509 3.0139 H -5.7020 -1.8229 -1.8162 H 2.3541 0.7229 3.5773 H 1.5813 0.9196 2.0222 H 6.8061 1.1122 1.2924 H 6.0852 1.1823 -0.9164 H -2.3707 -5.5893 -1.0462 H -1.7780 -5.7248 1.5082 H -3.1538 -4.6567 1.8292 H -2.4819 -5.3552 -3.3896 H 6.6250 1.9244 3.5737 H 2.1748 -1.2165 2.5052 H 8.2170 2.7295 1.9826 H -4.4249 -4.8650 -1.5309 H -1.6394 -4.6394 3.4509 H 5.2107 3.5890 4.0965 --link1-- %mem=1gb %nproc=4 %chk=temp.chk #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr glycogen_3482 0 1