443 Fully optimized TQ1 nonamer in minimum energy conformation. PBE0/6-31G(d,p) C -5.18865 1.92951 -0.39007 C -5.76927 2.80043 -1.30292 C -5.99830 0.83647 0.04663 C -7.07713 2.63883 -1.76877 H -5.18264 3.62558 -1.69293 C -7.35478 0.71091 -0.37506 N -5.45555 -0.11857 0.82615 C -7.90070 1.60044 -1.35122 H -7.46363 3.36655 -2.47462 N -8.14070 -0.22590 0.19463 C -6.20121 -1.10428 1.27974 C -9.22613 1.45440 -1.94383 C -7.62866 -1.07688 1.06080 C -5.48021 -2.21285 1.94846 S -10.60006 0.72915 -1.16157 C -9.58379 1.94602 -3.18459 C -8.58750 -1.92893 1.80385 C -4.32365 -1.93689 2.67895 C -5.91237 -3.53955 1.80114 C -11.64299 1.08611 -2.51154 C -10.93504 1.73880 -3.50228 H -8.88088 2.42669 -3.85505 C -8.37512 -2.24439 3.14843 C -9.74868 -2.37206 1.15663 C -3.62120 -2.98016 3.27721 H -3.98345 -0.91119 2.76513 C -5.20360 -4.57329 2.40654 H -6.80327 -3.74749 1.22179 H -11.38463 2.07328 -4.42999 C -9.30617 -3.02468 3.82739 H -7.49103 -1.88242 3.66131 C -10.67396 -3.15340 1.84712 H -9.90777 -2.07504 0.12697 C -4.05353 -4.29064 3.15133 H -2.72189 -2.76629 3.84673 O -5.55109 -5.88420 2.32772 C -10.44238 -3.49212 3.18515 H -9.14597 -3.26671 4.87395 O -11.82252 -3.63396 1.31026 H -3.51855 -5.11428 3.61252 C -6.77389 -6.20050 1.70284 H -11.18028 -4.09286 3.70630 C -12.13364 -3.25356 -0.01367 H -6.76029 -5.95752 0.63151 H -6.90392 -7.27758 1.81826 H -7.61746 -5.67951 2.17346 H -13.10246 -3.70278 -0.23716 H -12.20463 -2.16413 -0.11406 H -11.39073 -3.63317 -0.72702 C -3.83137 2.17643 0.08393 S -2.72211 0.94589 0.61330 C -3.21616 3.41368 0.08709 C -1.43984 2.10204 0.83250 C -1.87814 3.37231 0.50813 H -3.72532 4.32852 -0.19345 C -0.10980 1.79026 1.34307 H -1.24240 4.24889 0.55428 C 0.65893 2.78605 1.93519 C 0.49659 0.50036 1.24421 C 1.96934 2.57141 2.37148 H 0.22886 3.77220 2.07492 C 1.84423 0.29234 1.65605 N -0.22915 -0.54198 0.79211 C 2.60550 1.34092 2.25613 H 2.51234 3.41043 2.79391 N 2.42948 -0.90165 1.43317 C 0.32347 -1.73180 0.67110 C 3.97133 1.17346 2.74088 C 1.73651 -1.89299 0.91208 C -0.59177 -2.84658 0.33158 S 5.10386 0.00415 2.12163 C 4.58422 1.98433 3.67637 C 2.51186 -3.10958 0.57389 C -0.45786 -4.10867 0.93017 C -1.65186 -2.60572 -0.53834 C 6.39293 0.62564 3.11099 C 5.93811 1.67645 3.88509 H 4.06596 2.77595 4.20518 C 3.54379 -3.51795 1.43091 C 2.27988 -3.80682 -0.60979 H 0.35396 -4.30235 1.62238 C -1.38205 -5.10020 0.64389 H -1.78400 -1.62703 -0.98604 C -2.57107 -3.61542 -0.83121 C 7.74667 0.08386 3.16035 H 6.57418 2.22676 4.56860 H 3.73784 -2.95169 2.33490 C 4.30372 -4.62970 1.10439 H 1.50518 -3.50232 -1.30481 C 3.06219 -4.91557 -0.93796 H -1.29016 -6.07401 1.11589 C -2.43731 -4.87203 -0.23869 O -3.55324 -3.27672 -1.70270 C 8.53418 0.28949 4.28667 C 8.35879 -0.62733 2.08223 H 5.09961 -4.95263 1.76892 C 4.07116 -5.34009 -0.07225 O 2.76770 -5.50889 -2.12380 H -3.14646 -5.66612 -0.44140 C -4.54198 -4.23835 -1.98060 C 9.86810 -0.12302 4.36121 H 8.10175 0.78350 5.15043 C 9.73615 -0.99075 2.13402 N 7.61558 -1.00275 1.02198 H 4.68736 -6.19954 -0.30919 C 3.51623 -6.64329 -2.48900 H -5.08068 -4.53468 -1.07092 H -5.23993 -3.76442 -2.67237 H -4.11919 -5.13356 -2.45587 C 10.51267 -0.76628 3.31221 H 10.42469 0.09916 5.26571 N 10.32688 -1.50458 1.03811 C 8.17965 -1.62121 0.00458 H 4.58362 -6.40855 -2.59294 H 3.39985 -7.45862 -1.76293 H 3.12488 -6.96782 -3.45434 C 9.61555 -1.76272 -0.03997 C 7.26089 -2.17140 -1.02094 C 10.38242 -2.13382 -1.25272 C 6.09686 -1.45666 -1.33196 C 7.50967 -3.40011 -1.63709 C 11.58002 -2.83718 -1.11613 C 9.95393 -1.72873 -2.52597 H 5.91126 -0.52611 -0.80933 C 5.20132 -1.95730 -2.27551 H 8.39914 -3.96758 -1.38648 C 6.60811 -3.89070 -2.57817 H 11.91622 -3.12290 -0.12596 C 12.32865 -3.15093 -2.24773 H 9.03056 -1.17204 -2.62517 C 10.70927 -2.05124 -3.64992 O 4.05996 -1.33444 -2.65056 C 5.46573 -3.17733 -2.90960 H 6.80320 -4.84417 -3.06147 H 13.25994 -3.69901 -2.14137 C 11.90171 -2.76915 -3.50956 O 10.36841 -1.71153 -4.92009 C 3.73631 -0.11834 -2.01035 H 4.74857 -3.54943 -3.63412 H 12.47233 -3.00705 -4.40124 C 9.11684 -1.09544 -5.11944 H 3.63775 -0.24719 -0.92645 H 4.48738 0.65606 -2.21391 H 2.77815 0.19556 -2.42684 H 9.07082 -0.10289 -4.65071 H 8.29469 -1.70937 -4.73006 H 9.00335 -0.98109 -6.19849 C 11.90387 -1.18030 3.45718 S 13.03586 -1.30746 2.14349 C 12.53548 -1.42006 4.66267 C 14.35087 -1.67523 3.22227 C 13.90453 -1.70066 4.53077 H 12.01867 -1.40497 5.61545 C 15.71527 -1.96956 2.80003 H 14.55432 -1.89528 5.37613 C 16.56689 -2.68852 3.63164 C 16.27260 -1.52513 1.56161 C 17.90473 -2.93786 3.31214 H 16.18346 -3.08340 4.56660 C 17.64361 -1.75328 1.25166 N 15.48034 -0.91273 0.65939 C 18.48913 -2.49597 2.13043 H 18.50799 -3.48175 4.03144 N 18.16906 -1.21618 0.13226 C 15.98332 -0.46905 -0.47443 C 19.88522 -2.80084 1.83679 C 17.40481 -0.54509 -0.70414 C 15.00874 0.04800 -1.46358 S 20.89156 -1.88115 0.75201 C 20.62417 -3.80013 2.44122 C 18.11026 0.12867 -1.81927 C 15.14864 -0.21094 -2.83561 C 13.88825 0.73460 -1.00345 C 22.29260 -2.84106 1.12609 C 21.96994 -3.82443 2.04207 H 20.20207 -4.50622 3.14684 C 19.17341 -0.53117 -2.45161 C 17.77996 1.42823 -2.19615 H 16.00739 -0.76062 -3.20440 C 14.17000 0.22470 -3.71417 H 13.75322 0.91702 0.05679 C 12.91237 1.17934 -1.89757 C 23.60017 -2.68454 0.49834 H 22.69260 -4.53302 2.43001 H 19.44242 -1.53208 -2.13313 C 19.86794 0.10934 -3.46536 H 16.97618 1.97140 -1.71124 C 18.49734 2.07155 -3.20641 H 14.26736 0.01424 -4.77517 C 13.05228 0.92589 -3.26285 O 11.87167 1.84743 -1.34101 C 24.46730 -3.76896 0.43028 C 24.08650 -1.45162 -0.03689 H 20.68796 -0.40041 -3.96255 C 19.53931 1.40682 -3.85480 O 18.10753 3.34257 -3.48166 H 12.30268 1.25244 -3.97424 C 10.82315 2.25038 -2.18798 C 25.75810 -3.67508 -0.09720 H 24.12998 -4.73612 0.78813 C 25.41803 -1.34908 -0.53401 N 23.26923 -0.38084 -0.10187 H 20.10578 1.88905 -4.64285 C 18.78721 4.02607 -4.50728 H 10.35689 1.39008 -2.68626 H 10.08562 2.73636 -1.54755 H 11.16318 2.96581 -2.94863 C 26.27615 -2.48814 -0.60180 H 26.37873 -4.56475 -0.09002 N 25.90174 -0.14209 -0.89041 C 23.72174 0.77451 -0.54720 H 19.85489 4.13990 -4.27970 H 18.68068 3.51744 -5.47452 H 18.32673 5.01307 -4.57145 C 27.61882 -2.45508 -1.17200 C 25.12489 0.91960 -0.85409 C 22.72228 1.85489 -0.72452 S 28.60925 -1.02825 -1.31224 C 28.31661 -3.56504 -1.60743 C 25.79979 2.21978 -1.07746 C 21.60948 1.88018 0.12773 C 22.83885 2.80467 -1.74279 C 29.94681 -1.93690 -1.94984 C 29.61938 -3.27485 -2.04354 H 27.89392 -4.56283 -1.62503 C 26.75286 2.34121 -2.08827 C 25.53233 3.30128 -0.22814 H 21.52722 1.10966 0.88456 C 20.63410 2.86310 -0.02472 H 23.68246 2.78112 -2.42275 C 21.85927 3.78429 -1.88343 C 31.21360 -1.36278 -2.40191 H 30.31088 -4.02917 -2.40087 H 26.97322 1.48702 -2.71908 C 27.41032 3.55684 -2.26678 H 24.80491 3.18457 0.56563 C 26.21095 4.50379 -0.40281 O 19.53266 2.97354 0.75414 C 20.76691 3.82753 -1.03115 H 21.95481 4.52817 -2.66965 C 31.78658 -0.17131 -1.85239 C 31.93185 -2.01102 -3.39894 H 28.14812 3.65964 -3.05685 C 27.14406 4.63457 -1.43761 O 26.03772 5.59627 0.38245 C 19.33631 1.99644 1.75413 H 19.99221 4.58069 -1.13189 C 33.08799 0.23912 -2.25654 N 31.08303 0.59479 -0.99249 C 33.19495 -1.56755 -3.83103 H 31.49393 -2.88065 -3.87770 H 27.65918 5.58229 -1.55350 C 25.14147 5.48224 1.46619 H 19.27426 0.98924 1.32627 H 20.13791 2.02001 2.50371 H 18.38966 2.24496 2.23600 C 33.78195 -0.46248 -3.26502 N 33.69968 1.27333 -1.63399 C 31.64229 1.66904 -0.46996 H 33.70468 -2.11540 -4.61802 H 25.45911 4.69809 2.16553 H 24.11916 5.27208 1.12644 H 25.15709 6.44758 1.97428 H 34.76538 -0.10752 -3.55462 C 33.04133 1.94305 -0.71373 C 30.75702 2.57361 0.30045 C 33.85052 2.91988 0.05788 C 29.68103 2.02609 1.01269 C 30.93502 3.95922 0.26532 C 33.71230 3.03588 1.43849 C 34.82706 3.67494 -0.60635 H 29.54316 0.95194 0.98841 C 28.80948 2.86275 1.70667 C 30.05652 4.78442 0.96078 H 31.74648 4.39310 -0.30765 H 32.97432 2.45641 1.98279 C 34.53283 3.90558 2.16097 C 35.62529 4.54870 0.11471 H 34.94678 3.55752 -1.67762 O 27.74401 2.43190 2.42692 C 29.00703 4.24790 1.68871 H 30.19026 5.86170 0.92993 O 34.32261 3.92766 3.50120 C 35.49012 4.67498 1.49728 H 36.37432 5.14454 -0.39911 C 27.47017 1.04679 2.42130 H 28.31280 4.88059 2.23139 C 35.13095 4.77910 4.27777 H 36.13014 5.36167 2.03933 H 28.28850 0.47258 2.87424 H 26.56862 0.91477 3.02154 H 27.28942 0.67621 1.40547 H 34.80979 4.64295 5.31130 H 36.19407 4.51789 4.19451 H 34.99934 5.83243 3.99757 C -13.04095 0.68397 -2.61985 C -13.63735 0.55967 -3.86925 C -13.87699 0.41432 -1.49431 H -13.03980 0.71932 -4.76050 C -14.98039 0.20874 -4.03031 C -15.25823 0.10144 -1.65429 N -13.33105 0.39556 -0.26145 H -15.37640 0.14778 -5.03857 C -15.82595 -0.04916 -2.95741 N -16.04149 -0.02256 -0.56341 C -14.08606 0.17149 0.79312 C -17.19491 -0.48760 -3.20591 C -15.51806 0.06451 0.64336 C -13.36574 -0.02508 2.07294 C -17.62829 -1.09292 -4.37026 S -18.53204 -0.23730 -2.12218 C -16.46865 0.07019 1.78089 C -12.28916 0.79929 2.39922 C -13.72170 -1.08511 2.91712 H -16.96264 -1.35639 -5.18417 C -19.00694 -1.35798 -4.38598 C -19.66087 -0.95785 -3.23625 C -17.67233 -0.63627 1.64919 C -16.21403 0.79790 2.94643 H -12.00416 1.59735 1.72246 C -11.59355 0.57896 3.58661 H -14.54789 -1.72845 2.64087 C -13.00738 -1.30682 4.09077 H -19.51284 -1.82039 -5.22562 C -21.07408 -1.18768 -2.95546 H -17.85895 -1.16242 0.72107 C -18.60178 -0.63254 2.68707 H -15.29726 1.36661 3.04985 C -17.14846 0.79060 3.97878 H -10.75865 1.22162 3.84929 C -11.94599 -0.46091 4.43180 O -13.26355 -2.31807 4.95813 C -21.77448 -2.17351 -3.63986 C -21.82116 -0.43596 -1.99875 O -19.78422 -1.28972 2.65667 C -18.33105 0.07654 3.86380 H -16.94575 1.34897 4.88860 H -11.40491 -0.65406 5.35206 C -14.31133 -3.20483 4.63223 H -21.25141 -2.79592 -4.35826 C -23.13164 -2.42199 -3.41795 C -23.21664 -0.65217 -1.80704 N -21.17685 0.45760 -1.22252 C -20.12842 -1.96560 1.46567 H -19.07183 0.06402 4.65677 H -14.11590 -3.72337 3.68469 H -15.27618 -2.68567 4.56798 H -14.35179 -3.93544 5.44140 H -23.60984 -3.20202 -4.00089 C -23.88994 -1.70835 -2.49599 N -23.91186 0.17403 -0.99798 C -21.84752 1.18950 -0.35850 H -20.15643 -1.28184 0.60947 H -19.42966 -2.78434 1.25023 H -21.12355 -2.38048 1.63196 C -25.27619 -2.08987 -2.25320 C -23.28852 1.12165 -0.32648 C -21.02237 2.00604 0.56286 C -25.80298 -3.33842 -2.52753 S -26.51648 -1.02838 -1.65347 C -24.13496 2.10153 0.39444 C -19.88506 2.65704 0.06519 C -21.31877 2.07196 1.92218 H -25.20738 -4.16566 -2.89569 C -27.17538 -3.44017 -2.25492 C -27.72936 -2.27170 -1.76771 C -23.76381 3.45263 0.48359 C -25.34619 1.68447 0.94131 H -19.64589 2.57752 -0.98938 C -19.08056 3.38229 0.92997 H -22.18162 1.56333 2.33850 C -20.49192 2.79002 2.78825 H -27.74957 -4.34402 -2.42238 C -29.11194 -2.12823 -1.32619 H -22.83579 3.79651 0.04145 C -24.59360 4.34697 1.13936 H -25.66013 0.65014 0.85430 C -26.17718 2.59380 1.60107 H -18.20131 3.89255 0.54792 C -19.37288 3.45993 2.29066 O -20.85930 2.77295 4.09487 C -29.85279 -3.24913 -0.97153 C -29.78925 -0.87440 -1.24368 H -24.30232 5.39110 1.21589 C -25.79484 3.93227 1.71288 O -27.32640 2.08314 2.10391 H -18.72010 4.02243 2.94779 C -20.05877 3.48473 5.00808 H -29.37523 -4.22324 -0.98061 C -31.19328 -3.17749 -0.58027 N -29.10906 0.26030 -1.49853 C -31.15878 -0.80372 -0.85840 H -26.42471 4.65139 2.22341 C -28.18737 2.96236 2.79115 H -19.03060 3.10118 5.02914 H -20.03475 4.55803 4.77766 H -20.51582 3.34146 5.98832 H -31.70487 -4.10476 -0.34532 C -31.88685 -1.97702 -0.49346 C -29.72042 1.42502 -1.44290 N -31.79405 0.38452 -0.88224 H -28.51611 3.79098 2.15181 H -29.05376 2.36830 3.08513 H -27.71059 3.37114 3.69210 C -33.27613 -1.95490 -0.04694 C -28.85164 2.61590 -1.58900 C -31.13997 1.48032 -1.20426 S -34.37419 -0.62965 -0.31680 C -33.93199 -2.98024 0.60526 C -27.77345 2.57504 -2.48335 C -29.04073 3.74130 -0.79017 C -31.96165 2.70863 -1.33611 C -35.67570 -1.48181 0.40966 H -33.43850 -3.89582 0.90995 C -35.29616 -2.71353 0.86585 H -27.61375 1.68442 -3.08067 C -26.92213 3.66457 -2.57878 C -28.16281 4.82243 -0.87442 H -29.85926 3.79859 -0.08084 C -31.77377 3.60703 -2.39680 C -32.98844 2.92802 -0.42181 H -36.64877 -1.01440 0.48404 H -35.96087 -3.40075 1.37651 H -26.08925 3.63758 -3.27508 C -27.10482 4.79507 -1.78330 O -28.41704 5.84673 -0.01588 H -30.98580 3.43730 -3.12232 C -32.61235 4.70371 -2.51766 C -33.81960 4.04422 -0.54232 H -33.15994 2.22833 0.38888 H -26.41340 5.62564 -1.86380 C -27.56949 6.96997 -0.07259 H -32.47696 5.39492 -3.34442 C -33.63264 4.94011 -1.59606 O -34.77623 4.16724 0.41209 H -27.60178 7.45279 -1.05790 H -26.53035 6.70493 0.16143 H -27.94039 7.66924 0.67835 H -34.26757 5.81116 -1.71117 C -35.64820 5.26919 0.32801 H -36.22661 5.25974 -0.60500 H -35.10830 6.22216 0.40354 H -36.33266 5.17976 1.17268