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g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/cyclic-polypeptides/bacitracin_0/chgs/Gau-1466792.inp" -scrdir="/das/ab-db/new_set/cyclic-polypeptides/bacitracin_0/chgs/" NProcShared=64 Mem=54Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges Stoichiometry C66H103N17O16S Framework group C1[X(C66H103N17O16S)] Deg. of freedom 603 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 2019 A 2019 A 3545 2019 23187.6092209928 203 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1.97136 1.97354 1.97385 1.97892 1.98285 1.98389 1.98632 1.98795 1.98873 1.99235 1.99279 1.99682 1.99806 1.99948 1.99987 2.00106 2.00435 2.00604 2.00740 2.01100 2.01352 2.01564 2.01802 2.02001 2.02073 2.02281 2.02378 2.02663 2.02752 2.02806 2.02983 2.03071 2.03326 2.03443 2.03637 2.03670 2.03875 2.04060 2.04251 2.04407 2.04516 2.04743 2.04986 2.05051 2.05282 2.05426 2.05597 2.05741 2.05913 2.06092 2.06416 2.06728 2.06942 2.07110 2.07287 2.07344 2.07557 2.07788 2.07956 2.08092 2.08260 2.08404 2.08603 2.08635 2.08726 2.08870 2.08962 2.09342 2.09387 2.09572 2.09643 2.10043 2.10045 2.10337 2.10525 2.10580 2.10807 2.10893 2.11080 2.11665 2.11809 2.11956 2.12244 2.12304 2.12407 2.12647 2.12896 2.12917 2.12951 2.13176 2.13307 2.13417 2.13766 2.13891 2.14032 2.14100 2.14525 2.14606 2.14739 2.15143 2.15273 2.15342 2.15731 2.15755 2.16207 2.16574 2.16644 2.16866 2.16963 2.17351 2.17633 2.17986 2.18314 2.18588 2.18765 2.18916 2.19044 2.19161 2.19827 2.20082 2.20770 2.21181 2.21381 2.21633 2.21753 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2.77959 2.78346 2.78645 2.79016 2.79278 2.79302 2.79678 2.79804 2.80077 2.80427 2.80766 2.80856 2.81207 2.81459 2.81878 2.82454 2.82690 2.82717 2.82906 2.83287 2.83428 2.83655 2.83986 2.84164 2.84728 2.84977 2.85043 2.85129 2.85737 2.85823 2.86173 2.86218 2.86449 2.86944 2.87248 2.87284 2.87502 2.87667 2.87774 2.88044 2.88295 2.88594 2.88755 2.89065 2.89276 2.89439 2.89619 2.89990 2.90140 2.90386 2.90509 2.90699 2.90836 2.91093 2.91385 2.91458 2.91795 2.92004 2.92121 2.92552 2.92727 2.93078 2.93102 2.93358 2.93439 2.93782 2.93957 2.93964 2.94234 2.94396 2.94676 2.94925 2.95002 2.95164 2.95462 2.95614 2.95907 2.96265 2.96449 2.96463 2.96769 2.97103 2.97297 2.97499 2.97581 2.98105 2.98205 2.99108 2.99339 2.99789 3.00312 3.01235 3.01606 3.01727 3.02121 3.02410 3.02493 3.02826 3.04741 3.05224 3.05958 3.06673 3.07188 3.07671 3.07850 3.08453 3.08803 3.09042 3.09334 3.09616 3.10305 3.10387 3.10759 3.11107 3.11716 3.12588 3.12944 3.13280 3.13426 3.13460 3.14531 3.14695 3.15616 3.15932 3.16633 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4.15066 4.15473 4.16287 4.16560 4.17347 4.17905 4.18187 4.18457 4.19555 4.20070 4.21155 4.21876 4.22650 4.23324 4.25334 4.25819 4.26626 4.27105 4.27501 4.28097 4.29357 4.29788 4.30501 4.30688 4.31807 4.32844 4.33044 4.33663 4.35188 4.37421 4.38055 4.38900 4.39134 4.39953 4.41031 4.42193 4.43020 4.44155 4.45150 4.45728 4.46291 4.47504 4.49118 4.49330 4.49758 4.50419 4.50911 4.51514 4.52270 4.53962 4.54380 4.55147 4.55485 4.56482 4.57101 4.57292 4.59147 4.59884 4.60494 4.61374 4.61618 4.62595 4.64079 4.64272 4.64912 4.66809 4.66866 4.68172 4.68621 4.69192 4.71654 4.72337 4.73827 4.75261 4.76435 4.77163 4.77624 4.77838 4.77964 4.79234 4.79473 4.80784 4.81176 4.82877 4.83355 4.84121 4.84644 4.87889 4.90679 4.92317 4.93517 1-A. 377 378 379 380 381 382 383 384 385 386 O|O|O|O|O|V|V|V|V|V -0.21346 -0.20928 -0.19266 -0.18370 -0.17533 -0.06514 -0.04018 -0.02353 -0.00944 0.00451 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00525 0.00067 -0.00027 -0.00088 0.00000 -0.00000 -0.00000 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O O O O O O O O O O O O O O O N N N N N N N N N N H N N H N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.137330 -0.539028 -0.585369 -0.511391 -0.545977 -0.534081 -0.569599 -0.488914 -0.595298 -0.601225 -0.550420 -0.593452 -0.588984 -0.557954 -0.557430 -0.593691 -0.576935 -0.510673 -0.559637 -0.544629 -0.520903 -0.512382 -0.522181 -0.515105 -0.382883 -0.517813 -0.578876 0.326201 -0.507176 -0.581488 0.385888 -0.497458 -0.522066 -0.531031 -0.439071 -0.606032 -0.016411 -0.056683 -0.003464 -0.032212 -0.049089 -0.177191 -0.014282 -0.171854 0.588270 0.000561 -0.191314 -0.324822 0.635936 -0.235685 -0.013813 -0.192265 0.567269 0.577153 -0.195246 -0.183854 0.610807 -0.330699 -0.074729 -0.194611 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